4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride

C13H22ClNO2 — CID 171262455

IUPAC4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride
SMILESCCC[C@H](O)[C@H](N)c1cc(C)c(O)c(C)c1.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-4-5-11(15)12(14)10-6-8(2)13(16)9(3)7-10;/h6-7,11-12,15-16H,4-5,14H2,1-3H3;1H/t11-,12+;/m0./s1
InChIKeySAMHTBUIPQFWGW-ZVWHLABXSA-N
MW259.78 g/mol
LogP2.59
Rot. Bonds4

About 4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride

4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride (PubChem CID 171262455) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is 4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride
PubChem CID171262455
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC Name4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride
SMILESCCC[C@H](O)[C@H](N)c1cc(C)c(O)c(C)c1.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-4-5-11(15)12(14)10-6-8(2)13(16)9(3)7-10;/h6-7,11-12,15-16H,4-5,14H2,1-3H3;1H/t11-,12+;/m0./s1
InChIKeySAMHTBUIPQFWGW-ZVWHLABXSA-N
XLogP2.59
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride
CID 171266831
4-(1-aminobutyl)-2,6-dimethylphenol
CID 55296178
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride
CID 171262216
(1R,2S)-1-amino-1-(3,5-dichlorophenyl)pentan-2-ol;hydrochloride
CID 171160232
4-[(1S,2R)-1-amino-2-hydroxypentyl]-2,6-ditert-butylphenol
CID 171162047
(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171160851
(1R,2S)-1-amino-1-(3-chloro-4-methylphenyl)pentan-2-ol;hydrochloride
CID 171262306
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol
CID 171268127
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride
CID 171266833
4-[1-(4-hydroxy-3,5-dimethylphenyl)butyl]-2,6-dimethylphenol
CID 15570439
3-[(1S,2R)-1-amino-2-hydroxypentyl]phenol;hydrochloride
CID 171162121
4-[(1S,2R)-1-amino-2-hydroxypentyl]phenol
CID 171162104

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride?
The IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride (CID 171262455) is 4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride.
What is the SMILES notation for 4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride?
The canonical SMILES for 4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride is CCC[C@H](O)[C@H](N)c1cc(C)c(O)c(C)c1.Cl.
What is the InChIKey of 4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride?
The InChIKey is SAMHTBUIPQFWGW-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H21NO2.ClH/c1-4-5-11(15)12(14)10-6-8(2)13(16)9(3)7-10;/h6-7,11-12,15-16H,4-5,14H2,1-3H3;1H/t11-,12+;/m0./s1.
What are the key properties of 4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride?
4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride has a molecular weight of 259.78 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride is sourced from PubChem (CID 171262455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).