2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile

C14H17ClN2 — CID 80692757

IUPAC2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile
SMILESCC1(C)CCC(Nc2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C14H17ClN2/c1-14(2)6-5-12(8-14)17-11-4-3-10(9-16)13(15)7-11/h3-4,7,12,17H,5-6,8H2,1-2H3
InChIKeyRCRDCENGYRFPCW-UHFFFAOYSA-N
MW248.76 g/mol
LogP4.20
Rot. Bonds2

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

2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile (PubChem CID 80692757) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile
PubChem CID80692757
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile
SMILESCC1(C)CCC(Nc2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C14H17ClN2/c1-14(2)6-5-12(8-14)17-11-4-3-10(9-16)13(15)7-11/h3-4,7,12,17H,5-6,8H2,1-2H3
InChIKeyRCRDCENGYRFPCW-UHFFFAOYSA-N
XLogP4.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile (CID 80692757) is 2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile is CC1(C)CCC(Nc2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile?
The InChIKey is RCRDCENGYRFPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-14(2)6-5-12(8-14)17-11-4-3-10(9-16)13(15)7-11/h3-4,7,12,17H,5-6,8H2,1-2H3.
What are the key properties of 2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile?
2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile has a molecular weight of 248.76 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile is sourced from PubChem (CID 80692757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).