2-[4-[(4-amino-2-methylimidazol-1-yl)methyl]phenyl]benzonitrile

C18H16N4 — CID 90855660

IUPAC2-[4-[(4-amino-2-methylimidazol-1-yl)methyl]phenyl]benzonitrile
SMILESCc1nc(N)cn1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C18H16N4/c1-13-21-18(20)12-22(13)11-14-6-8-15(9-7-14)17-5-3-2-4-16(17)10-19/h2-9,12H,11,20H2,1H3
InChIKeyNNHVDVNTTKFIKI-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.36
Rot. Bonds3

About 2-[4-[(4-amino-2-methylimidazol-1-yl)methyl]phenyl]benzonitrile

2-[4-[(4-amino-2-methylimidazol-1-yl)methyl]phenyl]benzonitrile (PubChem CID 90855660) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[4-[(4-amino-2-methylimidazol-1-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(4-amino-2-methylimidazol-1-yl)methyl]phenyl]benzonitrile
PubChem CID90855660
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name2-[4-[(4-amino-2-methylimidazol-1-yl)methyl]phenyl]benzonitrile
SMILESCc1nc(N)cn1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C18H16N4/c1-13-21-18(20)12-22(13)11-14-6-8-15(9-7-14)17-5-3-2-4-16(17)10-19/h2-9,12H,11,20H2,1H3
InChIKeyNNHVDVNTTKFIKI-UHFFFAOYSA-N
XLogP3.36
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-diamino-4-pyridinyl)benzonitrile
CID 22629705
[4-(2-cyanophenyl)phenyl]methylazanium
CID 34364496
2-[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]benzonitrile
CID 71899736
[2-(1-aminobutyl)-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methyloxidanium
CID 146774969
2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile
CID 90994167
2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile
CID 22627059
2-[4-[(2-ethyl-4-oxoquinazolin-1-yl)methyl]phenyl]benzonitrile
CID 19087819
2-[4-[(4-hydroxy-6,6-dimethyl-2-propyl-4H-furo[3,4-d]imidazol-3-yl)methyl]phenyl]benzonitrile
CID 155906465
2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile
CID 19012285
2-[4-[(3-ethylquinoxalin-2-yl)methyl]phenyl]benzonitrile
CID 139631641
2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
CID 10348085
2-[4-[(6-chloro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 24622682

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-amino-2-methylimidazol-1-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(4-amino-2-methylimidazol-1-yl)methyl]phenyl]benzonitrile (CID 90855660) is 2-[4-[(4-amino-2-methylimidazol-1-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(4-amino-2-methylimidazol-1-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(4-amino-2-methylimidazol-1-yl)methyl]phenyl]benzonitrile is Cc1nc(N)cn1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(4-amino-2-methylimidazol-1-yl)methyl]phenyl]benzonitrile?
The InChIKey is NNHVDVNTTKFIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4/c1-13-21-18(20)12-22(13)11-14-6-8-15(9-7-14)17-5-3-2-4-16(17)10-19/h2-9,12H,11,20H2,1H3.
What are the key properties of 2-[4-[(4-amino-2-methylimidazol-1-yl)methyl]phenyl]benzonitrile?
2-[4-[(4-amino-2-methylimidazol-1-yl)methyl]phenyl]benzonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-amino-2-methylimidazol-1-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 90855660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).