5-(anilinomethyl)hex-5-enenitrile

C13H16N2 — CID 25135473

IUPAC5-(anilinomethyl)hex-5-enenitrile
SMILESC=C(CCCC#N)CNc1ccccc1
InChIInChI=1S/C13H16N2/c1-12(7-5-6-10-14)11-15-13-8-3-2-4-9-13/h2-4,8-9,15H,1,5-7,11H2
InChIKeyRZPZZYQNQNZKLI-UHFFFAOYSA-N
MW200.29 g/mol
LogP3.35
Rot. Bonds6

About 5-(anilinomethyl)hex-5-enenitrile

5-(anilinomethyl)hex-5-enenitrile (PubChem CID 25135473) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 5-(anilinomethyl)hex-5-enenitrile.

Molecular Properties

Compound Name5-(anilinomethyl)hex-5-enenitrile
PubChem CID25135473
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name5-(anilinomethyl)hex-5-enenitrile
SMILESC=C(CCCC#N)CNc1ccccc1
InChIInChI=1S/C13H16N2/c1-12(7-5-6-10-14)11-15-13-8-3-2-4-9-13/h2-4,8-9,15H,1,5-7,11H2
InChIKeyRZPZZYQNQNZKLI-UHFFFAOYSA-N
XLogP3.35
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-anilino-N-(3-cyanopropyl)acetamide
CID 62666657
5-anilino-4-hydroxypentanenitrile
CID 174778334
N-(2-methylprop-2-enyl)aniline;hydrochloride
CID 86147547
N-(2-bromoprop-2-enyl)aniline;hydrochloride
CID 45127902
5-[(S)-hydroxy(phenyl)methyl]hepta-5,6-dienenitrile
CID 15174677
4-(2-phenylprop-2-enylamino)benzonitrile
CID 113288086
1,1'-biphenyl;pentanenitrile
CID 161141924
5,5-dimethyl-7-phenyloct-7-enenitrile
CID 175496136
N-(2-azidoprop-2-enyl)aniline
CID 141405457
N-(2-nitroprop-2-enyl)aniline
CID 68795117
pentanenitrile;toluene
CID 158377987
3-cyanopropyl-methyl-(phenylcarbamoyl)sulfanium
CID 152570303

Frequently Asked Questions

What is the IUPAC name of 5-(anilinomethyl)hex-5-enenitrile?
The IUPAC name of 5-(anilinomethyl)hex-5-enenitrile (CID 25135473) is 5-(anilinomethyl)hex-5-enenitrile.
What is the SMILES notation for 5-(anilinomethyl)hex-5-enenitrile?
The canonical SMILES for 5-(anilinomethyl)hex-5-enenitrile is C=C(CCCC#N)CNc1ccccc1.
What is the InChIKey of 5-(anilinomethyl)hex-5-enenitrile?
The InChIKey is RZPZZYQNQNZKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-12(7-5-6-10-14)11-15-13-8-3-2-4-9-13/h2-4,8-9,15H,1,5-7,11H2.
What are the key properties of 5-(anilinomethyl)hex-5-enenitrile?
5-(anilinomethyl)hex-5-enenitrile has a molecular weight of 200.29 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anilinomethyl)hex-5-enenitrile is sourced from PubChem (CID 25135473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).