5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile

C16H18N4O — CID 65335926

IUPAC5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2cnccc2N(C)C)cc1C#N
InChIInChI=1S/C16H18N4O/c1-20(2)15-6-7-18-11-14(15)19-10-12-4-5-16(21-3)13(8-12)9-17/h4-8,11,19H,10H2,1-3H3
InChIKeyOWOHWIZPQOZXDD-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.64
Rot. Bonds5

About 5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile

5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile (PubChem CID 65335926) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile
PubChem CID65335926
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2cnccc2N(C)C)cc1C#N
InChIInChI=1S/C16H18N4O/c1-20(2)15-6-7-18-11-14(15)19-10-12-4-5-16(21-3)13(8-12)9-17/h4-8,11,19H,10H2,1-3H3
InChIKeyOWOHWIZPQOZXDD-UHFFFAOYSA-N
XLogP2.64
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile
CID 65340847
5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007
3-N-[(3-chloro-4-methylphenyl)methyl]-4-N,4-N-dimethylpyridine-3,4-diamine
CID 106816290
5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile
CID 65335959
5-[(2-chloroanilino)methyl]-2-methoxybenzonitrile
CID 65336198
5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile
CID 65341283
5-[(2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336388
5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile
CID 107266262
3-N-[(3-chlorophenyl)methyl]-4-N,4-N-dimethylpyridine-3,4-diamine
CID 43678620
5-[(2-ethoxyanilino)methyl]-2-methoxybenzonitrile
CID 65336194
3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile
CID 84593512
5-[[2-(hydroxymethyl)anilino]methyl]-2-methoxybenzonitrile
CID 65340609

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile (CID 65335926) is 5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile is COc1ccc(CNc2cnccc2N(C)C)cc1C#N.
What is the InChIKey of 5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile?
The InChIKey is OWOHWIZPQOZXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-20(2)15-6-7-18-11-14(15)19-10-12-4-5-16(21-3)13(8-12)9-17/h4-8,11,19H,10H2,1-3H3.
What are the key properties of 5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile?
5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65335926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).