3-[(1-methylimidazol-2-yl)methylamino]butanenitrile

C9H14N4 — CID 63296004

IUPAC3-[(1-methylimidazol-2-yl)methylamino]butanenitrile
SMILESCC(CC#N)NCc1nccn1C
InChIInChI=1S/C9H14N4/c1-8(3-4-10)12-7-9-11-5-6-13(9)2/h5-6,8,12H,3,7H2,1-2H3
InChIKeyWTGWHKJKKHBTNF-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.81
Rot. Bonds4

About 3-[(1-methylimidazol-2-yl)methylamino]butanenitrile

3-[(1-methylimidazol-2-yl)methylamino]butanenitrile (PubChem CID 63296004) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-[(1-methylimidazol-2-yl)methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(1-methylimidazol-2-yl)methylamino]butanenitrile
PubChem CID63296004
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name3-[(1-methylimidazol-2-yl)methylamino]butanenitrile
SMILESCC(CC#N)NCc1nccn1C
InChIInChI=1S/C9H14N4/c1-8(3-4-10)12-7-9-11-5-6-13(9)2/h5-6,8,12H,3,7H2,1-2H3
InChIKeyWTGWHKJKKHBTNF-UHFFFAOYSA-N
XLogP0.81
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-methylimidazol-2-yl)methyl]-1-phenylpropan-2-amine
CID 63010388
N-[(1-methylimidazol-2-yl)methyl]pentan-3-amine
CID 43088152
(1S)-1-cyclopentyl-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 81386227
4-(4-methoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]butan-2-amine
CID 63002181
1-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine
CID 115634136
N-ethyl-2-[(1-methylimidazol-2-yl)methylamino]propanamide
CID 60696120
(2S)-1-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine
CID 58012713
(1S)-1-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 81347675
2,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butan-1-amine
CID 64570643
N-[(1-methylimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)ethanamine
CID 63292117
N-[(1-methylimidazol-2-yl)methyl]undecan-6-amine
CID 63292288
N-[(1-methylimidazol-2-yl)methyl]-1-(1,3-thiazol-5-yl)ethanamine
CID 115716558

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylimidazol-2-yl)methylamino]butanenitrile?
The IUPAC name of 3-[(1-methylimidazol-2-yl)methylamino]butanenitrile (CID 63296004) is 3-[(1-methylimidazol-2-yl)methylamino]butanenitrile.
What is the SMILES notation for 3-[(1-methylimidazol-2-yl)methylamino]butanenitrile?
The canonical SMILES for 3-[(1-methylimidazol-2-yl)methylamino]butanenitrile is CC(CC#N)NCc1nccn1C.
What is the InChIKey of 3-[(1-methylimidazol-2-yl)methylamino]butanenitrile?
The InChIKey is WTGWHKJKKHBTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-8(3-4-10)12-7-9-11-5-6-13(9)2/h5-6,8,12H,3,7H2,1-2H3.
What are the key properties of 3-[(1-methylimidazol-2-yl)methylamino]butanenitrile?
3-[(1-methylimidazol-2-yl)methylamino]butanenitrile has a molecular weight of 178.24 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylimidazol-2-yl)methylamino]butanenitrile is sourced from PubChem (CID 63296004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).