3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile

C13H17ClN2O — CID 102664768

IUPAC3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile
SMILESCC(CCCO)NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H17ClN2O/c1-10(3-2-6-17)16-9-12-5-4-11(8-15)7-13(12)14/h4-5,7,10,16-17H,2-3,6,9H2,1H3
InChIKeyIGPTUTVGNFPPEI-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.46
Rot. Bonds6

About 3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile

3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile (PubChem CID 102664768) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile
PubChem CID102664768
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile
SMILESCC(CCCO)NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H17ClN2O/c1-10(3-2-6-17)16-9-12-5-4-11(8-15)7-13(12)14/h4-5,7,10,16-17H,2-3,6,9H2,1H3
InChIKeyIGPTUTVGNFPPEI-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

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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
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile
CID 102665071
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054
3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile
CID 106160792
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 83178013
3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile
CID 102664253
3-fluoro-4-[(hexan-2-ylamino)methyl]benzonitrile
CID 62199121
N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide
CID 102665009

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile (CID 102664768) is 3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile is CC(CCCO)NCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile?
The InChIKey is IGPTUTVGNFPPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-10(3-2-6-17)16-9-12-5-4-11(8-15)7-13(12)14/h4-5,7,10,16-17H,2-3,6,9H2,1H3.
What are the key properties of 3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile?
3-chloro-4-[(5-hydroxypentan-2-ylamino)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-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 102664768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).