3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile

C13H17ClN2O — CID 102665127

IUPAC3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile
SMILESCCC(O)CCNCc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H17ClN2O/c1-2-12(17)5-6-16-9-11-4-3-10(8-15)7-13(11)14/h3-4,7,12,16-17H,2,5-6,9H2,1H3
InChIKeyZDYGXJDPYKGAFZ-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.46
Rot. Bonds6

About 3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile

3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile (PubChem CID 102665127) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile
PubChem CID102665127
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile
SMILESCCC(O)CCNCc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H17ClN2O/c1-2-12(17)5-6-16-9-11-4-3-10(8-15)7-13(11)14/h3-4,7,12,16-17H,2,5-6,9H2,1H3
InChIKeyZDYGXJDPYKGAFZ-UHFFFAOYSA-N
XLogP2.46
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile
CID 114093478
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054
3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 102664562
1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol
CID 115732835
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide
CID 102664089
ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
CID 102664608
2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide
CID 102664033
N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide
CID 102665024
4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol
CID 115703170
3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile
CID 102665099

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile (CID 102665127) is 3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile is CCC(O)CCNCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile?
The InChIKey is ZDYGXJDPYKGAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-2-12(17)5-6-16-9-11-4-3-10(8-15)7-13(11)14/h3-4,7,12,16-17H,2,5-6,9H2,1H3.
What are the key properties of 3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile?
3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile has a molecular weight of 252.74 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile is sourced from PubChem (CID 102665127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).