3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile

C13H15ClN2 — CID 102665071

IUPAC3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile
SMILESC=CCC(C)NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H15ClN2/c1-3-4-10(2)16-9-12-6-5-11(8-15)7-13(12)14/h3,5-7,10,16H,1,4,9H2,2H3
InChIKeyLENKKODFQRNSGA-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.27
Rot. Bonds5

About 3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile

3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile (PubChem CID 102665071) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile
PubChem CID102665071
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile
SMILESC=CCC(C)NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H15ClN2/c1-3-4-10(2)16-9-12-6-5-11(8-15)7-13(12)14/h3,5-7,10,16H,1,4,9H2,2H3
InChIKeyLENKKODFQRNSGA-UHFFFAOYSA-N
XLogP3.27
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile
CID 102664243
3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile
CID 102664229
3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile
CID 102664768
3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile
CID 102664253
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile
CID 106160792
3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 102664075
N-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine
CID 115762436
3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile
CID 102664293

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile (CID 102665071) is 3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile is C=CCC(C)NCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile?
The InChIKey is LENKKODFQRNSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-3-4-10(2)16-9-12-6-5-11(8-15)7-13(12)14/h3,5-7,10,16H,1,4,9H2,2H3.
What are the key properties of 3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile?
3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile has a molecular weight of 234.73 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 102665071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).