3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile

C16H13ClN2 — CID 63093101

IUPAC3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CC2c2ccccc2)c(Cl)c1
InChIInChI=1S/C16H13ClN2/c17-14-8-11(10-18)6-7-15(14)19-16-9-13(16)12-4-2-1-3-5-12/h1-8,13,16,19H,9H2
InChIKeyFTLQJCXTFDYKMN-UHFFFAOYSA-N
MW268.75 g/mol
LogP4.18
Rot. Bonds3

About 3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile

3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile (PubChem CID 63093101) has the molecular formula C16H13ClN2 and a molecular weight of 268.75 g/mol. Its IUPAC name is 3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile
PubChem CID63093101
Molecular FormulaC16H13ClN2
Molecular Weight268.75 g/mol
Exact Mass268.08
IUPAC Name3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CC2c2ccccc2)c(Cl)c1
InChIInChI=1S/C16H13ClN2/c17-14-8-11(10-18)6-7-15(14)19-16-9-13(16)12-4-2-1-3-5-12/h1-8,13,16,19H,9H2
InChIKeyFTLQJCXTFDYKMN-UHFFFAOYSA-N
XLogP4.18
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile (CID 63093101) is 3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile is N#Cc1ccc(NC2CC2c2ccccc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile?
The InChIKey is FTLQJCXTFDYKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2/c17-14-8-11(10-18)6-7-15(14)19-16-9-13(16)12-4-2-1-3-5-12/h1-8,13,16,19H,9H2.
What are the key properties of 3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile?
3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile has a molecular weight of 268.75 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile is sourced from PubChem (CID 63093101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).