1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one

C18H22N2O — CID 82136060

IUPAC1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one
SMILESCc1ccc(C(=O)CCN(C)Cc2ccccc2)cc1N
InChIInChI=1S/C18H22N2O/c1-14-8-9-16(12-17(14)19)18(21)10-11-20(2)13-15-6-4-3-5-7-15/h3-9,12H,10-11,13,19H2,1-2H3
InChIKeyFUJDNXYWHVJMON-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.28
Rot. Bonds6

About 1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one

1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one (PubChem CID 82136060) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one
PubChem CID82136060
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one
SMILESCc1ccc(C(=O)CCN(C)Cc2ccccc2)cc1N
InChIInChI=1S/C18H22N2O/c1-14-8-9-16(12-17(14)19)18(21)10-11-20(2)13-15-6-4-3-5-7-15/h3-9,12H,10-11,13,19H2,1-2H3
InChIKeyFUJDNXYWHVJMON-UHFFFAOYSA-N
XLogP3.28
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.28
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-(3-amino-4-methylphenyl)-3-[benzyl(2-hydroxyethyl)amino]propan-1-one
CID 94723325
4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride
CID 52997459
1-(3-amino-4-methylphenyl)-3-[cyclohexyl(methyl)amino]propan-1-one
CID 82136057
1-(3-amino-4-methylphenyl)-3-[bis(2-methoxyethyl)amino]propan-1-one
CID 82136049
1-(3-amino-4-methylphenyl)-2-(3,5-dimethylphenyl)ethanone
CID 116550862
3-amino-N-benzyl-4-methylbenzamide
CID 12607982
3-amino-N-[(4-fluorophenyl)methyl]-N,4-dimethylbenzamide
CID 43574101
2-[benzyl(methyl)amino]-1-(4-fluoro-3-methylphenyl)ethanone
CID 71497148
3-amino-N,4-dimethyl-N-phenylbenzamide
CID 16771335
3-(dibenzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride
CID 3064601
1-(3-amino-4-methylphenyl)-3-(2-fluoroanilino)propan-1-one
CID 96668427
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl-methylamino]propan-1-one
CID 60649629

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one?
The IUPAC name of 1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one (CID 82136060) is 1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one.
What is the SMILES notation for 1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one?
The canonical SMILES for 1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one is Cc1ccc(C(=O)CCN(C)Cc2ccccc2)cc1N.
What is the InChIKey of 1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one?
The InChIKey is FUJDNXYWHVJMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-14-8-9-16(12-17(14)19)18(21)10-11-20(2)13-15-6-4-3-5-7-15/h3-9,12H,10-11,13,19H2,1-2H3.
What are the key properties of 1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one?
1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one has a molecular weight of 282.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one is sourced from PubChem (CID 82136060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).