3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile

C11H14N2O — CID 55262996

IUPAC3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile
SMILESCCC[C@@H](N)c1cccc(C#N)c1O
InChIInChI=1S/C11H14N2O/c1-2-4-10(13)9-6-3-5-8(7-12)11(9)14/h3,5-6,10,14H,2,4,13H2,1H3/t10-/m1/s1
InChIKeyHBABODWXMUCGED-SNVBAGLBSA-N
MW190.25 g/mol
LogP2.06
Rot. Bonds3

About 3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile

3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile (PubChem CID 55262996) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile
PubChem CID55262996
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile
SMILESCCC[C@@H](N)c1cccc(C#N)c1O
InChIInChI=1S/C11H14N2O/c1-2-4-10(13)9-6-3-5-8(7-12)11(9)14/h3,5-6,10,14H,2,4,13H2,1H3/t10-/m1/s1
InChIKeyHBABODWXMUCGED-SNVBAGLBSA-N
XLogP2.06
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-aminobutyl]-2-methylbenzonitrile
CID 130606694
3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
CID 55262773
3-butan-2-yl-2-hydroxybenzonitrile
CID 67236185
3-[amino(cyano)methyl]-2-hydroxybenzonitrile
CID 130862955
methyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride
CID 171259234
3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile
CID 130001192
2-[(1R)-1-aminobutyl]-6-methoxyphenol
CID 171212277
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile
CID 131316848
2-[(1S)-1-amino-4-methylpentyl]benzonitrile
CID 171221611
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile;hydrochloride
CID 171259257
2-[(1R)-1,3-diaminopropyl]benzonitrile
CID 131014593
2-[(1S)-1,3-diaminopropyl]benzonitrile
CID 130814936

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile?
The IUPAC name of 3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile (CID 55262996) is 3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile?
The canonical SMILES for 3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile is CCC[C@@H](N)c1cccc(C#N)c1O.
What is the InChIKey of 3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile?
The InChIKey is HBABODWXMUCGED-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14N2O/c1-2-4-10(13)9-6-3-5-8(7-12)11(9)14/h3,5-6,10,14H,2,4,13H2,1H3/t10-/m1/s1.
What are the key properties of 3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile?
3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile has a molecular weight of 190.25 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile is sourced from PubChem (CID 55262996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).