3-[1-(cyclohexylmethylamino)ethyl]benzonitrile

C16H22N2 — CID 43775658

IUPAC3-[1-(cyclohexylmethylamino)ethyl]benzonitrile
SMILESCC(NCC1CCCCC1)c1cccc(C#N)c1
InChIInChI=1S/C16H22N2/c1-13(16-9-5-8-15(10-16)11-17)18-12-14-6-3-2-4-7-14/h5,8-10,13-14,18H,2-4,6-7,12H2,1H3
InChIKeyHBBCMLSUVLRUEK-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.79
Rot. Bonds4

About 3-[1-(cyclohexylmethylamino)ethyl]benzonitrile

3-[1-(cyclohexylmethylamino)ethyl]benzonitrile (PubChem CID 43775658) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-[1-(cyclohexylmethylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(cyclohexylmethylamino)ethyl]benzonitrile
PubChem CID43775658
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-[1-(cyclohexylmethylamino)ethyl]benzonitrile
SMILESCC(NCC1CCCCC1)c1cccc(C#N)c1
InChIInChI=1S/C16H22N2/c1-13(16-9-5-8-15(10-16)11-17)18-12-14-6-3-2-4-7-14/h5,8-10,13-14,18H,2-4,6-7,12H2,1H3
InChIKeyHBBCMLSUVLRUEK-UHFFFAOYSA-N
XLogP3.79
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(cyclobutylmethylamino)ethyl]benzonitrile
CID 43775260
3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile
CID 60973082
3-[1-(2-cyclopentylethylamino)ethyl]benzonitrile
CID 54931681
3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile
CID 61207369
(1R)-N-(cycloheptylmethyl)-1-(3-methylphenyl)ethanamine
CID 81363930
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
(1S)-N-(cyclopentylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364259
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
(1R)-N-(cycloheptylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 81375787
(1S)-1-(3-chlorophenyl)-N-(cyclopentylmethyl)ethanamine
CID 81366631
3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile
CID 54907263
3-[1-(2-methoxyethylamino)ethyl]benzonitrile
CID 43756311

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclohexylmethylamino)ethyl]benzonitrile?
The IUPAC name of 3-[1-(cyclohexylmethylamino)ethyl]benzonitrile (CID 43775658) is 3-[1-(cyclohexylmethylamino)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-(cyclohexylmethylamino)ethyl]benzonitrile?
The canonical SMILES for 3-[1-(cyclohexylmethylamino)ethyl]benzonitrile is CC(NCC1CCCCC1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(cyclohexylmethylamino)ethyl]benzonitrile?
The InChIKey is HBBCMLSUVLRUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-13(16-9-5-8-15(10-16)11-17)18-12-14-6-3-2-4-7-14/h5,8-10,13-14,18H,2-4,6-7,12H2,1H3.
What are the key properties of 3-[1-(cyclohexylmethylamino)ethyl]benzonitrile?
3-[1-(cyclohexylmethylamino)ethyl]benzonitrile has a molecular weight of 242.37 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclohexylmethylamino)ethyl]benzonitrile is sourced from PubChem (CID 43775658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).