1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one

C16H18N2O — CID 94270980

IUPAC1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one
SMILESCc1ccc(C(=O)CCNCc2ccccn2)cc1
InChIInChI=1S/C16H18N2O/c1-13-5-7-14(8-6-13)16(19)9-11-17-12-15-4-2-3-10-18-15/h2-8,10,17H,9,11-12H2,1H3
InChIKeyPDYOHVDKHRHAQU-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.75
Rot. Bonds6

About 1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one

1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one (PubChem CID 94270980) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one
PubChem CID94270980
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one
SMILESCc1ccc(C(=O)CCNCc2ccccn2)cc1
InChIInChI=1S/C16H18N2O/c1-13-5-7-14(8-6-13)16(19)9-11-17-12-15-4-2-3-10-18-15/h2-8,10,17H,9,11-12H2,1H3
InChIKeyPDYOHVDKHRHAQU-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

1-(4-methylphenyl)-2-(pyridin-2-ylmethylamino)ethanone
CID 82101225
1-(3,4-dimethylphenyl)-2-(pyridin-2-ylmethylamino)ethanone
CID 82101270
1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone
CID 82101747
4-(4-methylphenyl)-4-oxo-N-pyridin-2-ylbutanamide
CID 35034572
1-(4-methylphenyl)-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 44782427
N'-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 12029921
1-(4-ethoxyphenyl)-2-(pyridin-2-ylmethylamino)ethanone
CID 82101894
2-methylsulfinyl-N-(pyridin-2-ylmethyl)ethanamine
CID 115632570
3-(pyridin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 28654758
N-(2,6-diethylphenyl)-3-(pyridin-2-ylmethylamino)propanamide
CID 109023379
4-(4-methylphenyl)-4-oxo-3-(pyridin-2-ylmethylamino)butanoic acid
CID 82322309
N'-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylmethylamino)ethyl]oxamide
CID 71676617

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one?
The IUPAC name of 1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one (CID 94270980) is 1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one is Cc1ccc(C(=O)CCNCc2ccccn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one?
The InChIKey is PDYOHVDKHRHAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-13-5-7-14(8-6-13)16(19)9-11-17-12-15-4-2-3-10-18-15/h2-8,10,17H,9,11-12H2,1H3.
What are the key properties of 1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one?
1-(4-methylphenyl)-3-(pyridin-2-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-2-ylmethylamino)propan-1-one is sourced from PubChem (CID 94270980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).