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CAS 188404-34-4

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CHEMISTRY

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Chemistry

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Also known as: Butyl n-[1-(4-aminophenyl)-3-hydroxypropan-2-yl]carbamate, 188404-34-4, Schembl5754973, Dtxsid80474280, Ar-011/42531543

Molecular Formula

C₁₄H₂₂N₂O₃

Molecular Weight

266.34 g/mol

InChI Key

OSUKKPIXRGNCBB-UHFFFAOYSA-N

CAS 188404-34-4

1 2D Structure

CAS 188404-34-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

butyl N-[1-(4-aminophenyl)-3-hydroxypropan-2-yl]carbamate

2.1.2 InChI

InChI=1S/C14H22N2O3/c1-2-3-8-19-14(18)16-13(10-17)9-11-4-6-12(15)7-5-11/h4-7,13,17H,2-3,8-10,15H2,1H3,(H,16,18)

2.1.3 InChI Key

OSUKKPIXRGNCBB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCOC(=O)NC(CC1=CC=C(C=C1)N)CO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Butyl N-[1-(4-aminophenyl)-3-hydroxypropan-2-yl]carbamate

2. 188404-34-4

3. Schembl5754973

4. Dtxsid80474280

5. Ar-011/42531543

2.3 Create Date

2006-11-06

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₂N₂O₃
Molecular Weight	266.34 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	84.6
Heavy Atom Count	19
Formal Charge	0
Complexity	253
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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