1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one

C16H18N2O — CID 94270981

IUPAC1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one
SMILESCc1ccc(C(=O)CCNCc2cccnc2)cc1
InChIInChI=1S/C16H18N2O/c1-13-4-6-15(7-5-13)16(19)8-10-18-12-14-3-2-9-17-11-14/h2-7,9,11,18H,8,10,12H2,1H3
InChIKeyCXQTYVSGCUKTHD-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.75
Rot. Bonds6

About 1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one

1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one (PubChem CID 94270981) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one
PubChem CID94270981
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one
SMILESCc1ccc(C(=O)CCNCc2cccnc2)cc1
InChIInChI=1S/C16H18N2O/c1-13-4-6-15(7-5-13)16(19)8-10-18-12-14-3-2-9-17-11-14/h2-7,9,11,18H,8,10,12H2,1H3
InChIKeyCXQTYVSGCUKTHD-UHFFFAOYSA-N
XLogP2.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4259090
1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one
CID 94270980
1-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)ethanone
CID 82101488
1-(4-aminophenyl)-2-(pyridin-3-ylmethylamino)ethanone
CID 82258214
N-[2-[(4-methylphenyl)methylamino]ethyl]pyridine-3-carboxamide
CID 3338118
N-[(2-methylphenyl)methyl]-3-(pyridin-3-ylmethylamino)propanamide
CID 109019088
1-(3,4-dimethylphenyl)-2-pyridin-3-ylethanone
CID 62548685
N-benzyl-N-methyl-3-(pyridin-3-ylmethylamino)propanamide
CID 109020395
N-(3-methylbutyl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023656
4-(4-methylphenyl)-4-oxo-N-phenyl-N-(pyridin-3-ylmethyl)butanamide
CID 110618743
4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62215588
1-N-[(4-methylphenyl)methyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109054359

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one?
The IUPAC name of 1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one (CID 94270981) is 1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one is Cc1ccc(C(=O)CCNCc2cccnc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one?
The InChIKey is CXQTYVSGCUKTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-13-4-6-15(7-5-13)16(19)8-10-18-12-14-3-2-9-17-11-14/h2-7,9,11,18H,8,10,12H2,1H3.
What are the key properties of 1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one?
1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one has a molecular weight of 254.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one is sourced from PubChem (CID 94270981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).