4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile

C17H24N2 — CID 114480408

IUPAC4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile
SMILESCCC1CCCC(NCc2ccc(C#N)cc2C)C1
InChIInChI=1S/C17H24N2/c1-3-14-5-4-6-17(10-14)19-12-16-8-7-15(11-18)9-13(16)2/h7-9,14,17,19H,3-6,10,12H2,1-2H3
InChIKeyHFCDGMZOMKASFJ-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.93
Rot. Bonds4

About 4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile

4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile (PubChem CID 114480408) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile
PubChem CID114480408
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile
SMILESCCC1CCCC(NCc2ccc(C#N)cc2C)C1
InChIInChI=1S/C17H24N2/c1-3-14-5-4-6-17(10-14)19-12-16-8-7-15(11-18)9-13(16)2/h7-9,14,17,19H,3-6,10,12H2,1-2H3
InChIKeyHFCDGMZOMKASFJ-UHFFFAOYSA-N
XLogP3.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(cyclopentylamino)methyl]-3-methylbenzonitrile
CID 114479554
4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzamide
CID 114480409
3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile
CID 114480582
4-[[(3-ethylcyclopentyl)amino]methyl]benzonitrile
CID 64501740
4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile
CID 64741066
4-[[(3-ethylcyclohexyl)amino]methyl]-2,6-dimethylphenol
CID 64742198
3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile
CID 114480146
4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile
CID 103353274
4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile
CID 112753314
4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol
CID 107737894
4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile
CID 79459349
1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114484692

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile (CID 114480408) is 4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile is CCC1CCCC(NCc2ccc(C#N)cc2C)C1.
What is the InChIKey of 4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile?
The InChIKey is HFCDGMZOMKASFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-3-14-5-4-6-17(10-14)19-12-16-8-7-15(11-18)9-13(16)2/h7-9,14,17,19H,3-6,10,12H2,1-2H3.
What are the key properties of 4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile?
4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile has a molecular weight of 256.39 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114480408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).