3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide

C16H17ClN2O — CID 81355966

IUPAC3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
SMILESCc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(N)c2)cc1
InChIInChI=1S/C16H17ClN2O/c1-10-3-5-12(6-4-10)11(2)19-16(20)13-7-8-14(17)15(18)9-13/h3-9,11H,18H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeySWUCAXNWJHFDCI-NSHDSACASA-N
MW288.78 g/mol
LogP3.72
Rot. Bonds3

About 3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide

3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide (PubChem CID 81355966) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
PubChem CID81355966
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
SMILESCc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(N)c2)cc1
InChIInChI=1S/C16H17ClN2O/c1-10-3-5-12(6-4-10)11(2)19-16(20)13-7-8-14(17)15(18)9-13/h3-9,11H,18H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeySWUCAXNWJHFDCI-NSHDSACASA-N
XLogP3.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-chlorobenzamide
CID 81359194
3-amino-4,5-dichloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 61102024
3-amino-N-(1-amino-1-oxopropan-2-yl)-4-chlorobenzamide
CID 43545232
3-amino-4-chloro-N-(1-thiophen-3-ylethyl)benzamide
CID 62840598
4-amino-N-[1-(3,4-dichlorophenyl)ethyl]-3-methylbenzamide
CID 61249263
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
4-amino-N-[1-(4-chlorophenyl)ethyl]-3-methylbenzamide
CID 61117490
4-amino-3-methoxy-N-[1-(4-methylphenyl)ethyl]benzamide
CID 104782504
3,4-dimethyl-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 94195982
3-amino-4-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 110473949
N-[1-(4-aminophenyl)ethyl]-3-bromo-4-chlorobenzamide
CID 107990822
3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide
CID 113457643

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide?
The IUPAC name of 3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide (CID 81355966) is 3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide?
The canonical SMILES for 3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide is Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(N)c2)cc1.
What is the InChIKey of 3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide?
The InChIKey is SWUCAXNWJHFDCI-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-10-3-5-12(6-4-10)11(2)19-16(20)13-7-8-14(17)15(18)9-13/h3-9,11H,18H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide?
3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide has a molecular weight of 288.78 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 81355966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).