2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile

C10H12N2O — CID 130642076

IUPAC2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile
SMILESCC[C@H](N)c1cc(O)ccc1C#N
InChIInChI=1S/C10H12N2O/c1-2-10(12)9-5-8(13)4-3-7(9)6-11/h3-5,10,13H,2,12H2,1H3/t10-/m0/s1
InChIKeyOQBQLHFOLSFSER-JTQLQIEISA-N
MW176.22 g/mol
LogP1.67
Rot. Bonds2

About 2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile

2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile (PubChem CID 130642076) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile
PubChem CID130642076
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile
SMILESCC[C@H](N)c1cc(O)ccc1C#N
InChIInChI=1S/C10H12N2O/c1-2-10(12)9-5-8(13)4-3-7(9)6-11/h3-5,10,13H,2,12H2,1H3/t10-/m0/s1
InChIKeyOQBQLHFOLSFSER-JTQLQIEISA-N
XLogP1.67
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile?
The IUPAC name of 2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile (CID 130642076) is 2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile is CC[C@H](N)c1cc(O)ccc1C#N.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile?
The InChIKey is OQBQLHFOLSFSER-JTQLQIEISA-N. The full InChI is InChI=1S/C10H12N2O/c1-2-10(12)9-5-8(13)4-3-7(9)6-11/h3-5,10,13H,2,12H2,1H3/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile?
2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile is sourced from PubChem (CID 130642076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).