2-(3-hydroxybutylamino)benzonitrile

C11H14N2O — CID 64910857

IUPAC2-(3-hydroxybutylamino)benzonitrile
SMILESCC(O)CCNc1ccccc1C#N
InChIInChI=1S/C11H14N2O/c1-9(14)6-7-13-11-5-3-2-4-10(11)8-12/h2-5,9,13-14H,6-7H2,1H3
InChIKeyAUPVHHVXZLRXAB-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.74
Rot. Bonds4

About 2-(3-hydroxybutylamino)benzonitrile

2-(3-hydroxybutylamino)benzonitrile (PubChem CID 64910857) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 2-(3-hydroxybutylamino)benzonitrile.

Molecular Properties

Compound Name2-(3-hydroxybutylamino)benzonitrile
PubChem CID64910857
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name2-(3-hydroxybutylamino)benzonitrile
SMILESCC(O)CCNc1ccccc1C#N
InChIInChI=1S/C11H14N2O/c1-9(14)6-7-13-11-5-3-2-4-10(11)8-12/h2-5,9,13-14H,6-7H2,1H3
InChIKeyAUPVHHVXZLRXAB-UHFFFAOYSA-N
XLogP1.74
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-aminobutylamino)benzonitrile
CID 63251194
2-[3-(diethylamino)butylamino]benzonitrile
CID 23324090
4-(2-methylanilino)butan-2-ol
CID 112693026
2-bromo-6-(3-hydroxybutylamino)benzonitrile
CID 114881117
2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile
CID 23324028
2-(dodecylamino)benzonitrile
CID 63488308
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
2-(3-aminopropylamino)benzonitrile
CID 62269856
methyl 2-cyano-3-(3-hydroxybutylamino)benzoate
CID 86818093
N-(2-cyanophenyl)-2-[3-hydroxybutyl(methyl)amino]acetamide
CID 115666891
2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 43393096
4-chloro-2-(4-hydroxypentylamino)benzonitrile
CID 107269208

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutylamino)benzonitrile?
The IUPAC name of 2-(3-hydroxybutylamino)benzonitrile (CID 64910857) is 2-(3-hydroxybutylamino)benzonitrile.
What is the SMILES notation for 2-(3-hydroxybutylamino)benzonitrile?
The canonical SMILES for 2-(3-hydroxybutylamino)benzonitrile is CC(O)CCNc1ccccc1C#N.
What is the InChIKey of 2-(3-hydroxybutylamino)benzonitrile?
The InChIKey is AUPVHHVXZLRXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-9(14)6-7-13-11-5-3-2-4-10(11)8-12/h2-5,9,13-14H,6-7H2,1H3.
What are the key properties of 2-(3-hydroxybutylamino)benzonitrile?
2-(3-hydroxybutylamino)benzonitrile has a molecular weight of 190.25 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutylamino)benzonitrile is sourced from PubChem (CID 64910857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).