3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile

C12H12N4 — CID 62221228

IUPAC3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccnc2CN)c1
InChIInChI=1S/C12H12N4/c13-7-10-2-1-3-11(6-10)9-16-5-4-15-12(16)8-14/h1-6H,8-9,14H2
InChIKeyBVKDJFZQIDJCAY-UHFFFAOYSA-N
MW212.26 g/mol
LogP1.26
Rot. Bonds3

About 3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile

3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile (PubChem CID 62221228) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile
PubChem CID62221228
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccnc2CN)c1
InChIInChI=1S/C12H12N4/c13-7-10-2-1-3-11(6-10)9-16-5-4-15-12(16)8-14/h1-6H,8-9,14H2
InChIKeyBVKDJFZQIDJCAY-UHFFFAOYSA-N
XLogP1.26
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzonitrile
CID 82561391
[1-[(3-fluorophenyl)methyl]imidazol-2-yl]methanamine
CID 62223886
[1-[(3-methylphenyl)methyl]imidazol-2-yl]methanamine
CID 62221774
3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile
CID 82561634
3-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile
CID 82561567
3-[(2-phenylimidazol-1-yl)methyl]benzonitrile
CID 61071786
3-[[2-(aminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66407949
(1-benzylimidazol-2-yl)methanamine;dihydrochloride
CID 13478012
2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 62313331
3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile
CID 82561650
3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile
CID 82561642
3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile
CID 70088268

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile (CID 62221228) is 3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2ccnc2CN)c1.
What is the InChIKey of 3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile?
The InChIKey is BVKDJFZQIDJCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4/c13-7-10-2-1-3-11(6-10)9-16-5-4-15-12(16)8-14/h1-6H,8-9,14H2.
What are the key properties of 3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile?
3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile has a molecular weight of 212.26 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 62221228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).