2-chloro-4-[(3-cyclopropylimidazol-4-yl)methylamino]benzonitrile

C14H13ClN4 — CID 66164671

IUPAC2-chloro-4-[(3-cyclopropylimidazol-4-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cncn2C2CC2)cc1Cl
InChIInChI=1S/C14H13ClN4/c15-14-5-11(2-1-10(14)6-16)18-8-13-7-17-9-19(13)12-3-4-12/h1-2,5,7,9,12,18H,3-4,8H2
InChIKeyKQWYFHBBOWPFKU-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.36
Rot. Bonds4

About 2-chloro-4-[(3-cyclopropylimidazol-4-yl)methylamino]benzonitrile

2-chloro-4-[(3-cyclopropylimidazol-4-yl)methylamino]benzonitrile (PubChem CID 66164671) has the molecular formula C14H13ClN4 and a molecular weight of 272.74 g/mol. Its IUPAC name is 2-chloro-4-[(3-cyclopropylimidazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(3-cyclopropylimidazol-4-yl)methylamino]benzonitrile
PubChem CID66164671
Molecular FormulaC14H13ClN4
Molecular Weight272.74 g/mol
Exact Mass272.08
IUPAC Name2-chloro-4-[(3-cyclopropylimidazol-4-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cncn2C2CC2)cc1Cl
InChIInChI=1S/C14H13ClN4/c15-14-5-11(2-1-10(14)6-16)18-8-13-7-17-9-19(13)12-3-4-12/h1-2,5,7,9,12,18H,3-4,8H2
InChIKeyKQWYFHBBOWPFKU-UHFFFAOYSA-N
XLogP3.36
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline
CID 66162069
4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline
CID 66162716
N-[(3-cyclopropylimidazol-4-yl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 66162070
6-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]naphthalen-2-amine
CID 81266001
N-[(3-cyclopropylimidazol-4-yl)methyl]pyrimidin-5-amine
CID 107588333
4-bromo-2-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline
CID 66164277
2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66135638
2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile
CID 82865972
N-[(3-cyclopropylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 66163753
4-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylbenzamide
CID 66164704
N-[5-[(3-cyclopropylimidazol-4-yl)methylamino]-2-fluorophenyl]acetamide
CID 66163750
4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile
CID 104796715

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-cyclopropylimidazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[(3-cyclopropylimidazol-4-yl)methylamino]benzonitrile (CID 66164671) is 2-chloro-4-[(3-cyclopropylimidazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(3-cyclopropylimidazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(3-cyclopropylimidazol-4-yl)methylamino]benzonitrile is N#Cc1ccc(NCc2cncn2C2CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(3-cyclopropylimidazol-4-yl)methylamino]benzonitrile?
The InChIKey is KQWYFHBBOWPFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4/c15-14-5-11(2-1-10(14)6-16)18-8-13-7-17-9-19(13)12-3-4-12/h1-2,5,7,9,12,18H,3-4,8H2.
What are the key properties of 2-chloro-4-[(3-cyclopropylimidazol-4-yl)methylamino]benzonitrile?
2-chloro-4-[(3-cyclopropylimidazol-4-yl)methylamino]benzonitrile has a molecular weight of 272.74 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-cyclopropylimidazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 66164671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).