4-[benzyl(cyclohex-2-en-1-yl)amino]-2-methylidenebutanenitrile

C18H22N2 — CID 10563715

IUPAC4-[benzyl(cyclohex-2-en-1-yl)amino]-2-methylidenebutanenitrile
SMILESC=C(C#N)CCN(Cc1ccccc1)C1C=CCCC1
InChIInChI=1S/C18H22N2/c1-16(14-19)12-13-20(18-10-6-3-7-11-18)15-17-8-4-2-5-9-17/h2,4-6,8-10,18H,1,3,7,11-13,15H2
InChIKeyOSFQVSIDOVFRPT-UHFFFAOYSA-N
MW266.39 g/mol
LogP4.07
Rot. Bonds6

About 4-[benzyl(cyclohex-2-en-1-yl)amino]-2-methylidenebutanenitrile

4-[benzyl(cyclohex-2-en-1-yl)amino]-2-methylidenebutanenitrile (PubChem CID 10563715) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 4-[benzyl(cyclohex-2-en-1-yl)amino]-2-methylidenebutanenitrile.

Molecular Properties

Compound Name4-[benzyl(cyclohex-2-en-1-yl)amino]-2-methylidenebutanenitrile
PubChem CID10563715
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name4-[benzyl(cyclohex-2-en-1-yl)amino]-2-methylidenebutanenitrile
SMILESC=C(C#N)CCN(Cc1ccccc1)C1C=CCCC1
InChIInChI=1S/C18H22N2/c1-16(14-19)12-13-20(18-10-6-3-7-11-18)15-17-8-4-2-5-9-17/h2,4-6,8-10,18H,1,3,7,11-13,15H2
InChIKeyOSFQVSIDOVFRPT-UHFFFAOYSA-N
XLogP4.07
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-N,N-dibenzylcyclohept-2-en-1-amine
CID 139091236
(1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine
CID 102357278
N-benzyl-2-chloro-N-cyclohex-2-en-1-ylacetamide
CID 11065293
N'-benzyl-N'-cyclopent-2-en-1-yl-N-phenylethane-1,2-diamine
CID 101487462
4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile
CID 10799280
N-benzyl-2-bromo-N-cyclohex-2-en-1-ylacetamide
CID 10870546
N,N-dibenzylcyclobutanamine
CID 70822586
3-[benzyl(cyclohexyl)amino]propanoic acid
CID 82327522
2-[benzyl(2-hydroxyethyl)amino]cyclohexane-1-carbonitrile
CID 62115637
[azidosulfonyl(cyclohex-2-en-1-yl)amino]methylbenzene
CID 164511134
3-[[(1S)-cyclohex-2-en-1-yl]-(cyclopropylmethyl)amino]propanenitrile
CID 96525238
cyclohex-2-en-1-ylsulfanylmethylbenzene
CID 13380558

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(cyclohex-2-en-1-yl)amino]-2-methylidenebutanenitrile?
The IUPAC name of 4-[benzyl(cyclohex-2-en-1-yl)amino]-2-methylidenebutanenitrile (CID 10563715) is 4-[benzyl(cyclohex-2-en-1-yl)amino]-2-methylidenebutanenitrile.
What is the SMILES notation for 4-[benzyl(cyclohex-2-en-1-yl)amino]-2-methylidenebutanenitrile?
The canonical SMILES for 4-[benzyl(cyclohex-2-en-1-yl)amino]-2-methylidenebutanenitrile is C=C(C#N)CCN(Cc1ccccc1)C1C=CCCC1.
What is the InChIKey of 4-[benzyl(cyclohex-2-en-1-yl)amino]-2-methylidenebutanenitrile?
The InChIKey is OSFQVSIDOVFRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2/c1-16(14-19)12-13-20(18-10-6-3-7-11-18)15-17-8-4-2-5-9-17/h2,4-6,8-10,18H,1,3,7,11-13,15H2.
What are the key properties of 4-[benzyl(cyclohex-2-en-1-yl)amino]-2-methylidenebutanenitrile?
4-[benzyl(cyclohex-2-en-1-yl)amino]-2-methylidenebutanenitrile has a molecular weight of 266.39 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(cyclohex-2-en-1-yl)amino]-2-methylidenebutanenitrile is sourced from PubChem (CID 10563715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).