2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile

C14H17ClN2 — CID 126752630

IUPAC2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile
SMILESCc1c(N[C@@H]2CCCC2C)ccc(C#N)c1Cl
InChIInChI=1S/C14H17ClN2/c1-9-4-3-5-12(9)17-13-7-6-11(8-16)14(15)10(13)2/h6-7,9,12,17H,3-5H2,1-2H3/t9?,12-/m1/s1
InChIKeyFIZZGLDCLKRMKS-FFFFSGIJSA-N
MW248.76 g/mol
LogP4.12
Rot. Bonds2

About 2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile

2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile (PubChem CID 126752630) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile
PubChem CID126752630
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile
SMILESCc1c(N[C@@H]2CCCC2C)ccc(C#N)c1Cl
InChIInChI=1S/C14H17ClN2/c1-9-4-3-5-12(9)17-13-7-6-11(8-16)14(15)10(13)2/h6-7,9,12,17H,3-5H2,1-2H3/t9?,12-/m1/s1
InChIKeyFIZZGLDCLKRMKS-FFFFSGIJSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile?
The IUPAC name of 2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile (CID 126752630) is 2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile is Cc1c(N[C@@H]2CCCC2C)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile?
The InChIKey is FIZZGLDCLKRMKS-FFFFSGIJSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-9-4-3-5-12(9)17-13-7-6-11(8-16)14(15)10(13)2/h6-7,9,12,17H,3-5H2,1-2H3/t9?,12-/m1/s1.
What are the key properties of 2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile?
2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile has a molecular weight of 248.76 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile is sourced from PubChem (CID 126752630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).