3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile

C13H17ClN2 — CID 102663768

IUPAC3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
SMILESCCC(CC)NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H17ClN2/c1-3-12(4-2)16-9-11-6-5-10(8-15)7-13(11)14/h5-7,12,16H,3-4,9H2,1-2H3
InChIKeyUYPHNZUHDJXYJR-UHFFFAOYSA-N
MW236.75 g/mol
LogP3.49
Rot. Bonds5

About 3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile

3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile (PubChem CID 102663768) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
PubChem CID102663768
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
SMILESCCC(CC)NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H17ClN2/c1-3-12(4-2)16-9-11-6-5-10(8-15)7-13(11)14/h5-7,12,16H,3-4,9H2,1-2H3
InChIKeyUYPHNZUHDJXYJR-UHFFFAOYSA-N
XLogP3.49
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054
3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile
CID 102664229
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
3-[(2,4-dichlorophenyl)methylamino]pentanenitrile
CID 62646740
3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile
CID 102664243
3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile
CID 102665127
3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile
CID 102665071
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile
CID 102664768
3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 102664075
3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile
CID 106160792
3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile
CID 102664299

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile (CID 102663768) is 3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile is CCC(CC)NCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile?
The InChIKey is UYPHNZUHDJXYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-3-12(4-2)16-9-11-6-5-10(8-15)7-13(11)14/h5-7,12,16H,3-4,9H2,1-2H3.
What are the key properties of 3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile?
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile has a molecular weight of 236.75 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile is sourced from PubChem (CID 102663768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).