2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol

C12H19NO3 — CID 171267548

IUPAC2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol
SMILESCCC[C@@H](O)[C@@H](N)c1cc(OC)ccc1O
InChIInChI=1S/C12H19NO3/c1-3-4-11(15)12(13)9-7-8(16-2)5-6-10(9)14/h5-7,11-12,14-15H,3-4,13H2,1-2H3/t11-,12+/m1/s1
InChIKeySIGRWHCUXYSKME-NEPJUHHUSA-N
MW225.29 g/mol
LogP1.56
Rot. Bonds5

About 2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol

2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol (PubChem CID 171267548) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol
PubChem CID171267548
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol
SMILESCCC[C@@H](O)[C@@H](N)c1cc(OC)ccc1O
InChIInChI=1S/C12H19NO3/c1-3-4-11(15)12(13)9-7-8(16-2)5-6-10(9)14/h5-7,11-12,14-15H,3-4,13H2,1-2H3/t11-,12+/m1/s1
InChIKeySIGRWHCUXYSKME-NEPJUHHUSA-N
XLogP1.56
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol
CID 171261862
2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-methoxyphenol
CID 130691846
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methoxyphenol;hydrochloride
CID 171267529
2-[(1R)-1-amino-2,2-difluoroethyl]-4-methoxyphenol
CID 130612678
2-(1-aminopropyl)-4-methoxyphenol
CID 19748508
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171240573
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol
CID 171267542
(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269180
(2-hydroxy-5-methoxyphenyl)methanediol
CID 69473075
2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol
CID 171261389
2-[(1R)-1-amino-3-hydroxypropyl]-4-methoxyphenol
CID 55264441
2-[(1R,2S)-2-amino-1-hydroxypropyl]-4-methoxyphenol
CID 130898802

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol (CID 171267548) is 2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol is CCC[C@@H](O)[C@@H](N)c1cc(OC)ccc1O.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol?
The InChIKey is SIGRWHCUXYSKME-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-4-11(15)12(13)9-7-8(16-2)5-6-10(9)14/h5-7,11-12,14-15H,3-4,13H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol?
2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol has a molecular weight of 225.29 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol is sourced from PubChem (CID 171267548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).