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

C14H17ClN2 — CID 126752672

IUPAC2-chloro-3-methyl-4-[[(1R,2S)-2-methylcyclopentyl]amino]benzonitrile
SMILESCc1c(N[C@@H]2CCC[C@@H]2C)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+/m0/s1
InChIKeyFIZZGLDCLKRMKS-JOYOIKCWSA-N
MW248.76 g/mol
LogP4.12
Rot. Bonds2

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

2-chloro-3-methyl-4-[[(1R,2S)-2-methylcyclopentyl]amino]benzonitrile (PubChem CID 126752672) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-[[(1R,2S)-2-methylcyclopentyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-3-methyl-4-[[(1R,2S)-2-methylcyclopentyl]amino]benzonitrile
PubChem CID126752672
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name2-chloro-3-methyl-4-[[(1R,2S)-2-methylcyclopentyl]amino]benzonitrile
SMILESCc1c(N[C@@H]2CCC[C@@H]2C)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+/m0/s1
InChIKeyFIZZGLDCLKRMKS-JOYOIKCWSA-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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Related Compounds

2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile
CID 126752630
3-chloro-2-[(2-methylcyclopentyl)amino]pyridine-4-carbonitrile
CID 107057709
2-chloro-4-[(2-hydroxy-2-methylcyclopentyl)amino]-3-methylbenzonitrile
CID 78105364
2-[(2-methylcyclohexyl)amino]benzonitrile
CID 43178607
4-[(2-methylcyclopentyl)amino]benzene-1,2-dicarbonitrile
CID 107788162
3-methyl-2-[(2-methylcyclopentyl)amino]benzonitrile
CID 107106887
2-[(2-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43331072
2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile
CID 107533085
2,6-dimethyl-3-[(2-methylcyclohexyl)amino]phenol
CID 43741722
5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile
CID 61295781
2-[(2-methylcyclobutyl)amino]benzonitrile
CID 130554324
2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43153542

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-[[(1R,2S)-2-methylcyclopentyl]amino]benzonitrile?
The IUPAC name of 2-chloro-3-methyl-4-[[(1R,2S)-2-methylcyclopentyl]amino]benzonitrile (CID 126752672) is 2-chloro-3-methyl-4-[[(1R,2S)-2-methylcyclopentyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-3-methyl-4-[[(1R,2S)-2-methylcyclopentyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-3-methyl-4-[[(1R,2S)-2-methylcyclopentyl]amino]benzonitrile is Cc1c(N[C@@H]2CCC[C@@H]2C)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-3-methyl-4-[[(1R,2S)-2-methylcyclopentyl]amino]benzonitrile?
The InChIKey is FIZZGLDCLKRMKS-JOYOIKCWSA-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+/m0/s1.
What are the key properties of 2-chloro-3-methyl-4-[[(1R,2S)-2-methylcyclopentyl]amino]benzonitrile?
2-chloro-3-methyl-4-[[(1R,2S)-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,2S)-2-methylcyclopentyl]amino]benzonitrile is sourced from PubChem (CID 126752672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).