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

C16H17ClN2O — CID 61117490

IUPAC4-amino-N-[1-(4-chlorophenyl)ethyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NC(C)c2ccc(Cl)cc2)ccc1N
InChIInChI=1S/C16H17ClN2O/c1-10-9-13(5-8-15(10)18)16(20)19-11(2)12-3-6-14(17)7-4-12/h3-9,11H,18H2,1-2H3,(H,19,20)
InChIKeyKXNJVGLNDDCKHT-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.72
Rot. Bonds3

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

4-amino-N-[1-(4-chlorophenyl)ethyl]-3-methylbenzamide (PubChem CID 61117490) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 4-amino-N-[1-(4-chlorophenyl)ethyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-[1-(4-chlorophenyl)ethyl]-3-methylbenzamide
PubChem CID61117490
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name4-amino-N-[1-(4-chlorophenyl)ethyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NC(C)c2ccc(Cl)cc2)ccc1N
InChIInChI=1S/C16H17ClN2O/c1-10-9-13(5-8-15(10)18)16(20)19-11(2)12-3-6-14(17)7-4-12/h3-9,11H,18H2,1-2H3,(H,19,20)
InChIKeyKXNJVGLNDDCKHT-UHFFFAOYSA-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

4-amino-N-[1-(3,4-dichlorophenyl)ethyl]-3-methylbenzamide
CID 61249263
4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide
CID 81371582
N-[1-(4-chlorophenyl)ethyl]-3-methoxy-4-methylbenzamide
CID 134013068
N-[(1S)-1-(4-bromophenyl)ethyl]-4-chlorobenzamide
CID 7733481
4-amino-3-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]benzamide
CID 81361437
2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-5-fluorobenzamide
CID 81354408
4-bromo-N-[1-(4-chlorophenyl)ethyl]-3-fluorobenzamide
CID 63524750
3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 81355966
3-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-chlorobenzamide
CID 81359194
4-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbenzamide
CID 43699110
3-bromo-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751551
3-chloro-N-[1-(4-chlorophenyl)ethyl]-4-iodobenzamide
CID 103221331

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(4-chlorophenyl)ethyl]-3-methylbenzamide?
The IUPAC name of 4-amino-N-[1-(4-chlorophenyl)ethyl]-3-methylbenzamide (CID 61117490) is 4-amino-N-[1-(4-chlorophenyl)ethyl]-3-methylbenzamide.
What is the SMILES notation for 4-amino-N-[1-(4-chlorophenyl)ethyl]-3-methylbenzamide?
The canonical SMILES for 4-amino-N-[1-(4-chlorophenyl)ethyl]-3-methylbenzamide is Cc1cc(C(=O)NC(C)c2ccc(Cl)cc2)ccc1N.
What is the InChIKey of 4-amino-N-[1-(4-chlorophenyl)ethyl]-3-methylbenzamide?
The InChIKey is KXNJVGLNDDCKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-10-9-13(5-8-15(10)18)16(20)19-11(2)12-3-6-14(17)7-4-12/h3-9,11H,18H2,1-2H3,(H,19,20).
What are the key properties of 4-amino-N-[1-(4-chlorophenyl)ethyl]-3-methylbenzamide?
4-amino-N-[1-(4-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-[1-(4-chlorophenyl)ethyl]-3-methylbenzamide is sourced from PubChem (CID 61117490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).