1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one

C14H22N2O — CID 98014784

IUPAC1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one
SMILESCc1ccc(C(=O)CCNCC(C)C)cc1N
InChIInChI=1S/C14H22N2O/c1-10(2)9-16-7-6-14(17)12-5-4-11(3)13(15)8-12/h4-5,8,10,16H,6-7,9,15H2,1-3H3
InChIKeyLFSMSBVPJHDDOD-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.40
Rot. Bonds6

About 1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one

1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one (PubChem CID 98014784) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one
PubChem CID98014784
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one
SMILESCc1ccc(C(=O)CCNCC(C)C)cc1N
InChIInChI=1S/C14H22N2O/c1-10(2)9-16-7-6-14(17)12-5-4-11(3)13(15)8-12/h4-5,8,10,16H,6-7,9,15H2,1-3H3
InChIKeyLFSMSBVPJHDDOD-UHFFFAOYSA-N
XLogP2.40
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 94274261
1-(3-amino-4-methylphenyl)-3-(2-fluoroanilino)propan-1-one
CID 96668427
1-(3-amino-4-methylphenyl)-2-(3,5-dimethylphenyl)ethanone
CID 116550862
1-(3-amino-4-methylphenyl)-2-(butylamino)ethanone
CID 98014245
3-amino-N-butan-2-yl-4-methylbenzamide
CID 16771437
3-amino-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzamide
CID 93081126
1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one
CID 82136060
1-(3-amino-4-methylphenyl)-3-[bis(2-methoxyethyl)amino]propan-1-one
CID 82136049
3-amino-4-methyl-N,N-bis(3-methylbutyl)benzamide
CID 60939470
(2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965391
3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 113493365
1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one
CID 10491537

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one?
The IUPAC name of 1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one (CID 98014784) is 1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one.
What is the SMILES notation for 1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one?
The canonical SMILES for 1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one is Cc1ccc(C(=O)CCNCC(C)C)cc1N.
What is the InChIKey of 1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one?
The InChIKey is LFSMSBVPJHDDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-10(2)9-16-7-6-14(17)12-5-4-11(3)13(15)8-12/h4-5,8,10,16H,6-7,9,15H2,1-3H3.
What are the key properties of 1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one?
1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one has a molecular weight of 234.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one is sourced from PubChem (CID 98014784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).