3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile

C12H15ClN2O — CID 102664054

IUPAC3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
SMILESCCC(CO)NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2O/c1-2-11(8-16)15-7-10-4-3-9(6-14)5-12(10)13/h3-5,11,15-16H,2,7-8H2,1H3
InChIKeyJYQXCCYNUQWWTR-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.07
Rot. Bonds5

About 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile

3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile (PubChem CID 102664054) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
PubChem CID102664054
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
SMILESCCC(CO)NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2O/c1-2-11(8-16)15-7-10-4-3-9(6-14)5-12(10)13/h3-5,11,15-16H,2,7-8H2,1H3
InChIKeyJYQXCCYNUQWWTR-UHFFFAOYSA-N
XLogP2.07
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile
CID 106160792
3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile
CID 102664768
3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile
CID 102665127
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile
CID 102664229
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
CID 102664053
(2R)-2-[(2,5-dichlorophenyl)methylamino]butan-1-ol
CID 96919096
3-[(2,4-dichlorophenyl)methylamino]pentanenitrile
CID 62646740
3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile
CID 102664243
3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile
CID 102665071

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile (CID 102664054) is 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile is CCC(CO)NCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile?
The InChIKey is JYQXCCYNUQWWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-2-11(8-16)15-7-10-4-3-9(6-14)5-12(10)13/h3-5,11,15-16H,2,7-8H2,1H3.
What are the key properties of 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile?
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile has a molecular weight of 238.72 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 102664054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).