4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile

C15H19N5O — CID 104848082

IUPAC4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCc1cnc(N(C)C)n1C
InChIInChI=1S/C15H19N5O/c1-19(2)15-18-10-12(20(15)3)9-17-13-6-5-11(8-16)7-14(13)21-4/h5-7,10,17H,9H2,1-4H3
InChIKeyLOYVWHILWHXIJW-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.98
Rot. Bonds5

About 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile

4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile (PubChem CID 104848082) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile
PubChem CID104848082
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCc1cnc(N(C)C)n1C
InChIInChI=1S/C15H19N5O/c1-19(2)15-18-10-12(20(15)3)9-17-13-6-5-11(8-16)7-14(13)21-4/h5-7,10,17H,9H2,1-4H3
InChIKeyLOYVWHILWHXIJW-UHFFFAOYSA-N
XLogP1.98
TPSA66.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-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

4-[(2,5-dimethylpyrazol-3-yl)methylamino]-3-methoxybenzonitrile
CID 104848599
4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile
CID 104848661
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
3-[(4-cyano-2-methoxyanilino)methyl]pyridine-2-carbonitrile
CID 104848705
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile
CID 104848143
3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile
CID 113460317
5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631557
4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848048
4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile
CID 104843644
4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843617
4-(heptylamino)-3-methoxybenzonitrile
CID 104848308
4-(4-hydroxybutylamino)-3-methoxybenzonitrile
CID 104848657

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile?
The IUPAC name of 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile (CID 104848082) is 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile is COc1cc(C#N)ccc1NCc1cnc(N(C)C)n1C.
What is the InChIKey of 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile?
The InChIKey is LOYVWHILWHXIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O/c1-19(2)15-18-10-12(20(15)3)9-17-13-6-5-11(8-16)7-14(13)21-4/h5-7,10,17H,9H2,1-4H3.
What are the key properties of 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile?
4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile has a molecular weight of 285.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 104848082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).