2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol

C13H21NO3 — CID 171261862

IUPAC2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol
SMILESCCC(C)[C@H](O)[C@H](N)c1cc(OC)ccc1O
InChIInChI=1S/C13H21NO3/c1-4-8(2)13(16)12(14)10-7-9(17-3)5-6-11(10)15/h5-8,12-13,15-16H,4,14H2,1-3H3/t8?,12-,13+/m1/s1
InChIKeyUVROTNIRRDOKBK-DSNBARSVSA-N
MW239.31 g/mol
LogP1.81
Rot. Bonds5

About 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol

2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol (PubChem CID 171261862) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol
PubChem CID171261862
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol
SMILESCCC(C)[C@H](O)[C@H](N)c1cc(OC)ccc1O
InChIInChI=1S/C13H21NO3/c1-4-8(2)13(16)12(14)10-7-9(17-3)5-6-11(10)15/h5-8,12-13,15-16H,4,14H2,1-3H3/t8?,12-,13+/m1/s1
InChIKeyUVROTNIRRDOKBK-DSNBARSVSA-N
XLogP1.81
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.81
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-[(1S,2S)-1-amino-2-hydroxypropyl]-4-methoxyphenol
CID 130691846
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methoxyphenol;hydrochloride
CID 171267529
2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol
CID 171267548
2-(1-aminopropyl)-4-methoxyphenol
CID 19748508
2-[(1R)-1-amino-2,2-difluoroethyl]-4-methoxyphenol
CID 130612678
2-[(1R,2S)-2-amino-1-hydroxypropyl]-4-methoxyphenol
CID 130898802
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol
CID 171267542
(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171269178
(2-hydroxy-5-methoxyphenyl)methanediol
CID 69473075
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171240573
2-[(1S)-1-amino-2-fluoroethyl]-4-methoxyphenol
CID 130739611
2-(1,2-diaminoethyl)-4-methoxyphenol
CID 55282717

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol (CID 171261862) is 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol is CCC(C)[C@H](O)[C@H](N)c1cc(OC)ccc1O.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol?
The InChIKey is UVROTNIRRDOKBK-DSNBARSVSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-8(2)13(16)12(14)10-7-9(17-3)5-6-11(10)15/h5-8,12-13,15-16H,4,14H2,1-3H3/t8?,12-,13+/m1/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol?
2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol has a molecular weight of 239.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol is sourced from PubChem (CID 171261862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).