3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile

C15H19ClN2 — CID 107807300

IUPAC3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile
SMILESCC1CCCC(Nc2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C15H19ClN2/c1-11-3-2-4-13(7-5-11)18-15-8-6-12(10-17)9-14(15)16/h6,8-9,11,13,18H,2-5,7H2,1H3
InChIKeyWBDDVDXIKZDIHX-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.59
Rot. Bonds2

About 3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile

3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile (PubChem CID 107807300) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile
PubChem CID107807300
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC Name3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile
SMILESCC1CCCC(Nc2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C15H19ClN2/c1-11-3-2-4-13(7-5-11)18-15-8-6-12(10-17)9-14(15)16/h6,8-9,11,13,18H,2-5,7H2,1H3
InChIKeyWBDDVDXIKZDIHX-UHFFFAOYSA-N
XLogP4.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile
CID 107807566
3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 104848127
3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile
CID 107807559
3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile
CID 107807193
3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile
CID 107807263
4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile
CID 63092581
3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile
CID 65472772
4-[(3-aminocyclobutyl)amino]-3-chlorobenzonitrile
CID 63092112
4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile
CID 63092937
3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile
CID 114003381
3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile
CID 107807654
N-(4-chloro-2-iodophenyl)-4-methylcycloheptan-1-amine
CID 107631855

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile (CID 107807300) is 3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile is CC1CCCC(Nc2ccc(C#N)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile?
The InChIKey is WBDDVDXIKZDIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2/c1-11-3-2-4-13(7-5-11)18-15-8-6-12(10-17)9-14(15)16/h6,8-9,11,13,18H,2-5,7H2,1H3.
What are the key properties of 3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile?
3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile has a molecular weight of 262.78 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile is sourced from PubChem (CID 107807300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).