2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride

C12H20ClNO2 — CID 171270306

IUPAC2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1ccc(C)cc1O.Cl
InChIInChI=1S/C12H19NO2.ClH/c1-3-4-10(14)12(13)9-6-5-8(2)7-11(9)15;/h5-7,10,12,14-15H,3-4,13H2,1-2H3;1H/t10-,12+;/m1./s1
InChIKeyLXLMUJRAARDYMB-IYJPBCIQSA-N
MW245.75 g/mol
LogP2.28
Rot. Bonds4

About 2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride

2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride (PubChem CID 171270306) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride
PubChem CID171270306
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1ccc(C)cc1O.Cl
InChIInChI=1S/C12H19NO2.ClH/c1-3-4-10(14)12(13)9-6-5-8(2)7-11(9)15;/h5-7,10,12,14-15H,3-4,13H2,1-2H3;1H/t10-,12+;/m1./s1
InChIKeyLXLMUJRAARDYMB-IYJPBCIQSA-N
XLogP2.28
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride
CID 171232006
2-(1-fluorobutyl)-5-methylphenol
CID 90020134
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride
CID 171268073
2-(1-amino-2-methylpropyl)-5-methylphenol
CID 55283226
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol
CID 131423163
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol
CID 171261706
2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride
CID 171212431
2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride
CID 171212396
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol
CID 171264627
2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride
CID 171313260
(1R,2S)-1-amino-1-(4-methylnaphthalen-1-yl)pentan-2-ol;hydrochloride
CID 171263797
2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol
CID 171267548

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride (CID 171270306) is 2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride is CCC[C@@H](O)[C@@H](N)c1ccc(C)cc1O.Cl.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride?
The InChIKey is LXLMUJRAARDYMB-IYJPBCIQSA-N. The full InChI is InChI=1S/C12H19NO2.ClH/c1-3-4-10(14)12(13)9-6-5-8(2)7-11(9)15;/h5-7,10,12,14-15H,3-4,13H2,1-2H3;1H/t10-,12+;/m1./s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride?
2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride has a molecular weight of 245.75 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride is sourced from PubChem (CID 171270306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).