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

C13H22ClNO3 — CID 171271799

IUPAC2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1c(O)cccc1OC.Cl
InChIInChI=1S/C13H21NO3.ClH/c1-4-8(2)13(16)12(14)11-9(15)6-5-7-10(11)17-3;/h5-8,12-13,15-16H,4,14H2,1-3H3;1H/t8?,12-,13+;/m0./s1
InChIKeyUUGDCCNMUXUHIE-FGEDJMNYSA-N
MW275.78 g/mol
LogP2.23
Rot. Bonds5

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

2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride (PubChem CID 171271799) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride
PubChem CID171271799
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1c(O)cccc1OC.Cl
InChIInChI=1S/C13H21NO3.ClH/c1-4-8(2)13(16)12(14)11-9(15)6-5-7-10(11)17-3;/h5-8,12-13,15-16H,4,14H2,1-3H3;1H/t8?,12-,13+;/m0./s1
InChIKeyUUGDCCNMUXUHIE-FGEDJMNYSA-N
XLogP2.23
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 52.23
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)-1-aminopropyl]-3-methoxyphenol;hydrochloride
CID 171235918
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride
CID 171268752
(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol
CID 171267082
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)propan-2-ol;hydrochloride
CID 171261396
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-3-methoxyphenol;hydrochloride
CID 171266126
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate
CID 171245066
(1R)-1-(2,6-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 171201163
2-[(1R)-1-aminopentyl]-3-methoxyphenol;hydrochloride
CID 171216291
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride
CID 171272057
2-(1-amino-2-hydroxyethyl)-3-methoxyphenol
CID 77129655
4-[(1S)-1-amino-2-methylbutyl]-2-methoxyphenol;hydrochloride
CID 171222672
(1S,2R)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171268211

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride (CID 171271799) is 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride is CCC(C)[C@@H](O)[C@@H](N)c1c(O)cccc1OC.Cl.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride?
The InChIKey is UUGDCCNMUXUHIE-FGEDJMNYSA-N. The full InChI is InChI=1S/C13H21NO3.ClH/c1-4-8(2)13(16)12(14)11-9(15)6-5-7-10(11)17-3;/h5-8,12-13,15-16H,4,14H2,1-3H3;1H/t8?,12-,13+;/m0./s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride?
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride has a molecular weight of 275.78 g/mol, XLogP of 2.23, 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-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride is sourced from PubChem (CID 171271799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).