3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride

C11H15ClN2O2 — CID 171254947

IUPAC3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
SMILESCC[C@H](N)c1cc(C#N)cc(OC)c1O.Cl
InChIInChI=1S/C11H14N2O2.ClH/c1-3-9(13)8-4-7(6-12)5-10(15-2)11(8)14;/h4-5,9,14H,3,13H2,1-2H3;1H/t9-;/m0./s1
InChIKeyMBIJKPMLWRXYGH-FVGYRXGTSA-N
MW242.71 g/mol
LogP2.10
Rot. Bonds3

About 3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride

3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride (PubChem CID 171254947) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
PubChem CID171254947
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
SMILESCC[C@H](N)c1cc(C#N)cc(OC)c1O.Cl
InChIInChI=1S/C11H14N2O2.ClH/c1-3-9(13)8-4-7(6-12)5-10(15-2)11(8)14;/h4-5,9,14H,3,13H2,1-2H3;1H/t9-;/m0./s1
InChIKeyMBIJKPMLWRXYGH-FVGYRXGTSA-N
XLogP2.10
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile
CID 117282953
3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile
CID 171258326
3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254443
3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254966
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile
CID 170828703
3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171254969
3-(4-amino-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171881939
3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259133
2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117315216
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199777
3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171892691
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol
CID 171199776

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride?
The IUPAC name of 3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride (CID 171254947) is 3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride?
The canonical SMILES for 3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride is CC[C@H](N)c1cc(C#N)cc(OC)c1O.Cl.
What is the InChIKey of 3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride?
The InChIKey is MBIJKPMLWRXYGH-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H14N2O2.ClH/c1-3-9(13)8-4-7(6-12)5-10(15-2)11(8)14;/h4-5,9,14H,3,13H2,1-2H3;1H/t9-;/m0./s1.
What are the key properties of 3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride?
3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride has a molecular weight of 242.71 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride is sourced from PubChem (CID 171254947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).