2-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]phenol;hydrochloride

C12H20ClNO2 — CID 171162441

IUPAC2-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]phenol;hydrochloride
SMILESCC(C)C[C@@H](O)[C@@H](N)c1ccccc1O.Cl
InChIInChI=1S/C12H19NO2.ClH/c1-8(2)7-11(15)12(13)9-5-3-4-6-10(9)14;/h3-6,8,11-12,14-15H,7,13H2,1-2H3;1H/t11-,12+;/m1./s1
InChIKeyRKJAZPIKFOTHNT-LYCTWNKOSA-N
MW245.75 g/mol
LogP2.22
Rot. Bonds4

About 2-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]phenol;hydrochloride

2-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]phenol;hydrochloride (PubChem CID 171162441) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]phenol;hydrochloride
PubChem CID171162441
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]phenol;hydrochloride
SMILESCC(C)C[C@@H](O)[C@@H](N)c1ccccc1O.Cl
InChIInChI=1S/C12H19NO2.ClH/c1-8(2)7-11(15)12(13)9-5-3-4-6-10(9)14;/h3-6,8,11-12,14-15H,7,13H2,1-2H3;1H/t11-,12+;/m1./s1
InChIKeyRKJAZPIKFOTHNT-LYCTWNKOSA-N
XLogP2.22
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 ≤ 52.22
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

(1R,2S)-1-amino-4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171160416
(1S,2R)-1-amino-1-(2,3-dichlorophenyl)-4-methylpentan-2-ol;hydrochloride
CID 171162648
(1S,2R)-1-amino-4-methyl-1-[2-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161762
2-[(1R,2S)-1-amino-2-hydroxypropyl]phenol
CID 55292695
(1R,2S)-1-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-ol
CID 171160252
2-[(1S)-1-amino-2-methylpropyl]phenol
CID 14939349
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]phenol
CID 171261356
4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride
CID 171162088
2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride
CID 171200975
3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride
CID 171220532
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride
CID 171161014
(1S,2R)-1-amino-1-(4-tert-butylphenyl)-4-methylpentan-2-ol;hydrochloride
CID 171162521

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]phenol;hydrochloride?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]phenol;hydrochloride (CID 171162441) is 2-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]phenol;hydrochloride.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]phenol;hydrochloride?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]phenol;hydrochloride is CC(C)C[C@@H](O)[C@@H](N)c1ccccc1O.Cl.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]phenol;hydrochloride?
The InChIKey is RKJAZPIKFOTHNT-LYCTWNKOSA-N. The full InChI is InChI=1S/C12H19NO2.ClH/c1-8(2)7-11(15)12(13)9-5-3-4-6-10(9)14;/h3-6,8,11-12,14-15H,7,13H2,1-2H3;1H/t11-,12+;/m1./s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]phenol;hydrochloride?
2-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]phenol;hydrochloride has a molecular weight of 245.75 g/mol, XLogP of 2.22, 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-hydroxy-4-methylpentyl]phenol;hydrochloride is sourced from PubChem (CID 171162441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).