1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone

C16H17ClN2O — CID 104528496

IUPAC1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(N(C)Cc2cccc(Cl)c2)cc1N
InChIInChI=1S/C16H17ClN2O/c1-11(20)15-7-6-14(9-16(15)18)19(2)10-12-4-3-5-13(17)8-12/h3-9H,10,18H2,1-2H3
InChIKeyGDQCNNRFXBRSAN-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.76
Rot. Bonds4

About 1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone

1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone (PubChem CID 104528496) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone
PubChem CID104528496
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(N(C)Cc2cccc(Cl)c2)cc1N
InChIInChI=1S/C16H17ClN2O/c1-11(20)15-7-6-14(9-16(15)18)19(2)10-12-4-3-5-13(17)8-12/h3-9H,10,18H2,1-2H3
InChIKeyGDQCNNRFXBRSAN-UHFFFAOYSA-N
XLogP3.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-4-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanone
CID 104528417
4-N-[(3-chlorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 28895019
1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751500
2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948291
4-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-methylaniline
CID 61413469
4-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513628
1-[2-[(3-chlorophenyl)methyl-methylamino]-3-pyridinyl]ethanone
CID 103721743
1-[2-amino-4-[methyl(pyridin-2-ylmethyl)amino]phenyl]ethanone
CID 104528407
4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline
CID 78934700
2-(4-acetyl-3-amino-N-methylanilino)-N-methylacetamide
CID 104528378
2,4-diamino-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide
CID 61105036
5-amino-3-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzamide
CID 107194513

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone (CID 104528496) is 1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone is CC(=O)c1ccc(N(C)Cc2cccc(Cl)c2)cc1N.
What is the InChIKey of 1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone?
The InChIKey is GDQCNNRFXBRSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-11(20)15-7-6-14(9-16(15)18)19(2)10-12-4-3-5-13(17)8-12/h3-9H,10,18H2,1-2H3.
What are the key properties of 1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone?
1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone has a molecular weight of 288.78 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone is sourced from PubChem (CID 104528496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).