4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide

C16H17ClN2O — CID 81371582

IUPAC4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide
SMILESCc1cc(C(=O)N[C@@H](C)c2cccc(Cl)c2)ccc1N
InChIInChI=1S/C16H17ClN2O/c1-10-8-13(6-7-15(10)18)16(20)19-11(2)12-4-3-5-14(17)9-12/h3-9,11H,18H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyAGRKIOBWPMEJKN-NSHDSACASA-N
MW288.78 g/mol
LogP3.72
Rot. Bonds3

About 4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide

4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide (PubChem CID 81371582) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide
PubChem CID81371582
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide
SMILESCc1cc(C(=O)N[C@@H](C)c2cccc(Cl)c2)ccc1N
InChIInChI=1S/C16H17ClN2O/c1-10-8-13(6-7-15(10)18)16(20)19-11(2)12-4-3-5-14(17)9-12/h3-9,11H,18H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyAGRKIOBWPMEJKN-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'}

Analyze 4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-bromo-N-[(1S)-1-(3-chlorophenyl)ethyl]benzamide
CID 81372627
4-amino-3-chloro-N-[(1S)-1-(3-chlorophenyl)ethyl]benzamide
CID 81372128
5-amino-N-[1-(3-chlorophenyl)ethyl]-2,4-dimethylbenzamide
CID 102705159
N-[1-(3-chlorophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63213045
4-amino-3-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]benzamide
CID 81361437
4-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbenzamide
CID 43699110
4-amino-N-[1-(4-chlorophenyl)ethyl]-3-methylbenzamide
CID 61117490
4-amino-N-[1-(3,4-dichlorophenyl)ethyl]-3-methylbenzamide
CID 61249263
2-amino-N-[(1R)-1-(3-chlorophenyl)ethyl]benzamide
CID 81372365
4-amino-3-chloro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide
CID 81360388
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-fluorobenzamide
CID 7944591
N-[1-(3-chlorophenyl)ethyl]-3-sulfanylbenzamide
CID 107025485

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide?
The IUPAC name of 4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide (CID 81371582) is 4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide.
What is the SMILES notation for 4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide?
The canonical SMILES for 4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide is Cc1cc(C(=O)N[C@@H](C)c2cccc(Cl)c2)ccc1N.
What is the InChIKey of 4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide?
The InChIKey is AGRKIOBWPMEJKN-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-10-8-13(6-7-15(10)18)16(20)19-11(2)12-4-3-5-14(17)9-12/h3-9,11H,18H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide?
4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide 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 4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide is sourced from PubChem (CID 81371582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).