2-[4-(5-iminopentyl)phenyl]propanenitrile

C14H18N2 — CID 174488381

IUPAC2-[4-(5-iminopentyl)phenyl]propanenitrile
SMILES[H]/N=C/CCCCc1ccc(C(C)C#N)cc1
InChIInChI=1S/C14H18N2/c1-12(11-16)14-8-6-13(7-9-14)5-3-2-4-10-15/h6-10,12,15H,2-5H2,1H3/b15-10+
InChIKeyXWUGJNSGMQTAOZ-XNTDXEJSSA-N
MW214.31 g/mol
LogP3.68
Rot. Bonds6

About 2-[4-(5-iminopentyl)phenyl]propanenitrile

2-[4-(5-iminopentyl)phenyl]propanenitrile (PubChem CID 174488381) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-[4-(5-iminopentyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-[4-(5-iminopentyl)phenyl]propanenitrile
PubChem CID174488381
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name2-[4-(5-iminopentyl)phenyl]propanenitrile
SMILES[H]/N=C/CCCCc1ccc(C(C)C#N)cc1
InChIInChI=1S/C14H18N2/c1-12(11-16)14-8-6-13(7-9-14)5-3-2-4-10-15/h6-10,12,15H,2-5H2,1H3/b15-10+
InChIKeyXWUGJNSGMQTAOZ-XNTDXEJSSA-N
XLogP3.68
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(5-iminopentyl)-N,N-dimethylaniline
CID 87880589
4-(4-iminobutyl)phenol
CID 174647473
2-(4-prop-2-enylphenyl)propanenitrile
CID 70598222
2-[4-(5-iminopentyl)phenyl]-2-methylpropan-1-amine
CID 174488376
[4-(5-iminopentyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 174477860
7-[4-(6-cyanohexyl)phenyl]heptanenitrile
CID 90482540
2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile
CID 159482863
(2S)-2-(4-hexylphenyl)-2-phenylacetonitrile
CID 129387434
hexan-1-imine;platinum;dihydrate
CID 175690790
ethane;2-phenylpropanenitrile
CID 91366777
3-(4-pentoxyphenyl)propan-1-imine
CID 163965079
4-hex-5-enylbenzonitrile
CID 582246

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-iminopentyl)phenyl]propanenitrile?
The IUPAC name of 2-[4-(5-iminopentyl)phenyl]propanenitrile (CID 174488381) is 2-[4-(5-iminopentyl)phenyl]propanenitrile.
What is the SMILES notation for 2-[4-(5-iminopentyl)phenyl]propanenitrile?
The canonical SMILES for 2-[4-(5-iminopentyl)phenyl]propanenitrile is [H]/N=C/CCCCc1ccc(C(C)C#N)cc1.
What is the InChIKey of 2-[4-(5-iminopentyl)phenyl]propanenitrile?
The InChIKey is XWUGJNSGMQTAOZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H18N2/c1-12(11-16)14-8-6-13(7-9-14)5-3-2-4-10-15/h6-10,12,15H,2-5H2,1H3/b15-10+.
What are the key properties of 2-[4-(5-iminopentyl)phenyl]propanenitrile?
2-[4-(5-iminopentyl)phenyl]propanenitrile has a molecular weight of 214.31 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-iminopentyl)phenyl]propanenitrile is sourced from PubChem (CID 174488381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).