5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile

C13H15ClN2 — CID 115640383

IUPAC5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile
SMILESC=CCCCN(C)c1ccc(Cl)cc1C#N
InChIInChI=1S/C13H15ClN2/c1-3-4-5-8-16(2)13-7-6-12(14)9-11(13)10-15/h3,6-7,9H,1,4-5,8H2,2H3
InChIKeyGNRDJZAQJQPPFW-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.61
Rot. Bonds5

About 5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile

5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile (PubChem CID 115640383) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile
PubChem CID115640383
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile
SMILESC=CCCCN(C)c1ccc(Cl)cc1C#N
InChIInChI=1S/C13H15ClN2/c1-3-4-5-8-16(2)13-7-6-12(14)9-11(13)10-15/h3,6-7,9H,1,4-5,8H2,2H3
InChIKeyGNRDJZAQJQPPFW-UHFFFAOYSA-N
XLogP3.61
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.61
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

5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 63693164
2-[methyl(pent-4-enyl)amino]quinoline-3-carbonitrile
CID 115681023
2-[3-(dimethylamino)propyl-methylamino]-5-methylbenzonitrile
CID 107927497
5-chloro-2-[ethyl(propyl)amino]benzonitrile
CID 62494074
5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 62493898
5-chloro-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzonitrile
CID 115868668
5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile
CID 63273515
2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile
CID 63511484
5-chloro-2-(N-ethylanilino)benzonitrile
CID 63509917
5-chloro-2-(N,4-dimethylanilino)benzonitrile
CID 63511822
5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile
CID 114894134
5-chloro-2-(N-ethyl-4-methylanilino)benzonitrile
CID 63512322

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile?
The IUPAC name of 5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile (CID 115640383) is 5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile?
The canonical SMILES for 5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile is C=CCCCN(C)c1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile?
The InChIKey is GNRDJZAQJQPPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-3-4-5-8-16(2)13-7-6-12(14)9-11(13)10-15/h3,6-7,9H,1,4-5,8H2,2H3.
What are the key properties of 5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile?
5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile has a molecular weight of 234.73 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile is sourced from PubChem (CID 115640383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).