2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one

C16H18N2O — CID 95463722

IUPAC2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one
SMILESCC(C)C(=O)c1ccc(NCc2ccncc2)cc1
InChIInChI=1S/C16H18N2O/c1-12(2)16(19)14-3-5-15(6-4-14)18-11-13-7-9-17-10-8-13/h3-10,12,18H,11H2,1-2H3
InChIKeySXTNKDFGCSYHOE-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.53
Rot. Bonds5

About 2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one

2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one (PubChem CID 95463722) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one
PubChem CID95463722
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one
SMILESCC(C)C(=O)c1ccc(NCc2ccncc2)cc1
InChIInChI=1S/C16H18N2O/c1-12(2)16(19)14-3-5-15(6-4-14)18-11-13-7-9-17-10-8-13/h3-10,12,18H,11H2,1-2H3
InChIKeySXTNKDFGCSYHOE-UHFFFAOYSA-N
XLogP3.53
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one
CID 95463721
2-phenyl-N-[4-(pyridin-4-ylmethylamino)phenyl]acetamide
CID 112983139
propyl 4-(pyridin-4-ylmethylamino)benzoate
CID 43217486
1-methyl-3-[4-(pyridin-4-ylmethylamino)phenyl]urea
CID 43744357
[4-(pyridin-4-ylmethylamino)phenyl]urea
CID 43744908
N-(2-methylpropyl)-5-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 109181042
5-(pyridin-4-ylmethylamino)pyridine-2-carboxylic acid
CID 12640186
1-(4-aminophenyl)-2-(pyridin-4-ylmethylamino)propan-1-one
CID 82258073
N-[4-(pyridin-4-ylmethylamino)phenyl]methanesulfonamide
CID 43725280
5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid
CID 101486213
3,4-dimethoxy-N-[4-(pyridin-4-ylmethylamino)phenyl]benzamide
CID 112983135
3-methyl-N-[4-(pyridin-4-ylmethylamino)phenyl]benzamide
CID 2993697

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one (CID 95463722) is 2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one is CC(C)C(=O)c1ccc(NCc2ccncc2)cc1.
What is the InChIKey of 2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one?
The InChIKey is SXTNKDFGCSYHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-12(2)16(19)14-3-5-15(6-4-14)18-11-13-7-9-17-10-8-13/h3-10,12,18H,11H2,1-2H3.
What are the key properties of 2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one?
2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one has a molecular weight of 254.33 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one is sourced from PubChem (CID 95463722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).