4-[1-[(4,4-dimethylcycloheptyl)amino]ethyl]benzonitrile

C18H26N2 — CID 65084191

IUPAC4-[1-[(4,4-dimethylcycloheptyl)amino]ethyl]benzonitrile
SMILESCC(NC1CCCC(C)(C)CC1)c1ccc(C#N)cc1
InChIInChI=1S/C18H26N2/c1-14(16-8-6-15(13-19)7-9-16)20-17-5-4-11-18(2,3)12-10-17/h6-9,14,17,20H,4-5,10-12H2,1-3H3
InChIKeyRWWLOXYYJIUCAJ-UHFFFAOYSA-N
MW270.42 g/mol
LogP4.57
Rot. Bonds3

About 4-[1-[(4,4-dimethylcycloheptyl)amino]ethyl]benzonitrile

4-[1-[(4,4-dimethylcycloheptyl)amino]ethyl]benzonitrile (PubChem CID 65084191) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 4-[1-[(4,4-dimethylcycloheptyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(4,4-dimethylcycloheptyl)amino]ethyl]benzonitrile
PubChem CID65084191
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name4-[1-[(4,4-dimethylcycloheptyl)amino]ethyl]benzonitrile
SMILESCC(NC1CCCC(C)(C)CC1)c1ccc(C#N)cc1
InChIInChI=1S/C18H26N2/c1-14(16-8-6-15(13-19)7-9-16)20-17-5-4-11-18(2,3)12-10-17/h6-9,14,17,20H,4-5,10-12H2,1-3H3
InChIKeyRWWLOXYYJIUCAJ-UHFFFAOYSA-N
XLogP4.57
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-4,4-dimethylcycloheptan-1-amine
CID 81354248
4,4-dimethyl-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexan-1-amine
CID 81349448
N-[(1R)-1-(4-chlorophenyl)ethyl]-4,4-dimethylcyclohexan-1-amine
CID 81353525
4-[1-[(1-cyclopropylpiperidin-4-yl)amino]ethyl]benzonitrile
CID 43747068
4-[1-[(3-methylcyclobutyl)amino]ethyl]benzonitrile
CID 115906392
N-[(1R)-1-(4-fluorophenyl)ethyl]-3,3-dimethylcyclohexan-1-amine
CID 81350839
4-[1-[(2-methylcyclohexyl)amino]ethyl]benzonitrile
CID 43194954
N-[1-(4-ethoxyphenyl)ethyl]-3,3-dimethylcyclopentan-1-amine
CID 80705379
3,3-dimethyl-N-[(1R)-1-phenylethyl]cyclopentan-1-amine
CID 81350463
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile
CID 82686782
4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile
CID 62842476

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4,4-dimethylcycloheptyl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(4,4-dimethylcycloheptyl)amino]ethyl]benzonitrile (CID 65084191) is 4-[1-[(4,4-dimethylcycloheptyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(4,4-dimethylcycloheptyl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(4,4-dimethylcycloheptyl)amino]ethyl]benzonitrile is CC(NC1CCCC(C)(C)CC1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(4,4-dimethylcycloheptyl)amino]ethyl]benzonitrile?
The InChIKey is RWWLOXYYJIUCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c1-14(16-8-6-15(13-19)7-9-16)20-17-5-4-11-18(2,3)12-10-17/h6-9,14,17,20H,4-5,10-12H2,1-3H3.
What are the key properties of 4-[1-[(4,4-dimethylcycloheptyl)amino]ethyl]benzonitrile?
4-[1-[(4,4-dimethylcycloheptyl)amino]ethyl]benzonitrile has a molecular weight of 270.42 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4,4-dimethylcycloheptyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 65084191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).