3-(N-hept-6-enylanilino)propanenitrile

C16H22N2 — CID 107007214

IUPAC3-(N-hept-6-enylanilino)propanenitrile
SMILESC=CCCCCCN(CCC#N)c1ccccc1
InChIInChI=1S/C16H22N2/c1-2-3-4-5-9-14-18(15-10-13-17)16-11-7-6-8-12-16/h2,6-8,11-12H,1,3-5,9-10,14-15H2
InChIKeyBLCDPWKQNTZAPL-UHFFFAOYSA-N
MW242.37 g/mol
LogP4.15
Rot. Bonds9

About 3-(N-hept-6-enylanilino)propanenitrile

3-(N-hept-6-enylanilino)propanenitrile (PubChem CID 107007214) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-(N-hept-6-enylanilino)propanenitrile.

Molecular Properties

Compound Name3-(N-hept-6-enylanilino)propanenitrile
PubChem CID107007214
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-(N-hept-6-enylanilino)propanenitrile
SMILESC=CCCCCCN(CCC#N)c1ccccc1
InChIInChI=1S/C16H22N2/c1-2-3-4-5-9-14-18(15-10-13-17)16-11-7-6-8-12-16/h2,6-8,11-12H,1,3-5,9-10,14-15H2
InChIKeyBLCDPWKQNTZAPL-UHFFFAOYSA-N
XLogP4.15
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 54.15
H-Bond Donors ≤ 50
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

3-[N-(9-bromononyl)anilino]propanenitrile
CID 105343582
3-[N-(3-oxopropyl)anilino]propanenitrile
CID 63040161
3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile
CID 113473568
5-[N-(2-cyanoethyl)anilino]pentanehydrazide
CID 63570456
3-(N-pent-3-ynylanilino)propanenitrile
CID 104807671
4-[4-[4-[bis(2-cyanoethyl)amino]-N-[4-[4-[bis(2-cyanoethyl)amino]-N-[4-[bis(2-cyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-cyanoethyl)anilino]butanenitrile
CID 134558745
oct-7-enenitrile
CID 10909562
[N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide
CID 55233978
2-[N-(4-cyanobutyl)anilino]acetic acid
CID 54925845
3-[N-[2-(3-methoxypropoxy)ethyl]anilino]propanenitrile
CID 103179680
3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile
CID 64537136
N-heptyl-N-pentylaniline
CID 154378615

Frequently Asked Questions

What is the IUPAC name of 3-(N-hept-6-enylanilino)propanenitrile?
The IUPAC name of 3-(N-hept-6-enylanilino)propanenitrile (CID 107007214) is 3-(N-hept-6-enylanilino)propanenitrile.
What is the SMILES notation for 3-(N-hept-6-enylanilino)propanenitrile?
The canonical SMILES for 3-(N-hept-6-enylanilino)propanenitrile is C=CCCCCCN(CCC#N)c1ccccc1.
What is the InChIKey of 3-(N-hept-6-enylanilino)propanenitrile?
The InChIKey is BLCDPWKQNTZAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-2-3-4-5-9-14-18(15-10-13-17)16-11-7-6-8-12-16/h2,6-8,11-12H,1,3-5,9-10,14-15H2.
What are the key properties of 3-(N-hept-6-enylanilino)propanenitrile?
3-(N-hept-6-enylanilino)propanenitrile has a molecular weight of 242.37 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-hept-6-enylanilino)propanenitrile is sourced from PubChem (CID 107007214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).