4-amino-2-(3-hydroxy-4-methylpentyl)benzonitrile

C13H18N2O — CID 168876588

IUPAC4-amino-2-(3-hydroxy-4-methylpentyl)benzonitrile
SMILESCC(C)C(O)CCc1cc(N)ccc1C#N
InChIInChI=1S/C13H18N2O/c1-9(2)13(16)6-4-10-7-12(15)5-3-11(10)8-14/h3,5,7,9,13,16H,4,6,15H2,1-2H3
InChIKeyYFLGAAJFMYNUPA-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.09
Rot. Bonds4

About 4-amino-2-(3-hydroxy-4-methylpentyl)benzonitrile

4-amino-2-(3-hydroxy-4-methylpentyl)benzonitrile (PubChem CID 168876588) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-amino-2-(3-hydroxy-4-methylpentyl)benzonitrile.

Molecular Properties

Compound Name4-amino-2-(3-hydroxy-4-methylpentyl)benzonitrile
PubChem CID168876588
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-amino-2-(3-hydroxy-4-methylpentyl)benzonitrile
SMILESCC(C)C(O)CCc1cc(N)ccc1C#N
InChIInChI=1S/C13H18N2O/c1-9(2)13(16)6-4-10-7-12(15)5-3-11(10)8-14/h3,5,7,9,13,16H,4,6,15H2,1-2H3
InChIKeyYFLGAAJFMYNUPA-UHFFFAOYSA-N
XLogP2.09
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(3-bromopropyl)benzonitrile
CID 131010342
4-amino-2-chlorobenzonitrile;ethane
CID 144555120
5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile
CID 130722452
5-amino-2-(4-hydroxypentylamino)benzonitrile
CID 106119805
5-amino-2-(hydroxymethyl)benzonitrile
CID 91883278
5-amino-2-propan-2-ylbenzonitrile
CID 118986729
4-amino-2-(2-methylpropoxy)benzonitrile
CID 122504415
4-amino-2-propan-2-yloxybenzonitrile
CID 131557509
4-amino-2-(3-aminobutyl)phenol
CID 84657538
2-(3-aminobutyl)-5-hydroxybenzonitrile
CID 130054358
5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile
CID 107747815
S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457165

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-hydroxy-4-methylpentyl)benzonitrile?
The IUPAC name of 4-amino-2-(3-hydroxy-4-methylpentyl)benzonitrile (CID 168876588) is 4-amino-2-(3-hydroxy-4-methylpentyl)benzonitrile.
What is the SMILES notation for 4-amino-2-(3-hydroxy-4-methylpentyl)benzonitrile?
The canonical SMILES for 4-amino-2-(3-hydroxy-4-methylpentyl)benzonitrile is CC(C)C(O)CCc1cc(N)ccc1C#N.
What is the InChIKey of 4-amino-2-(3-hydroxy-4-methylpentyl)benzonitrile?
The InChIKey is YFLGAAJFMYNUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9(2)13(16)6-4-10-7-12(15)5-3-11(10)8-14/h3,5,7,9,13,16H,4,6,15H2,1-2H3.
What are the key properties of 4-amino-2-(3-hydroxy-4-methylpentyl)benzonitrile?
4-amino-2-(3-hydroxy-4-methylpentyl)benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-hydroxy-4-methylpentyl)benzonitrile is sourced from PubChem (CID 168876588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).