(1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride

C11H18ClNO2 — CID 171161967

IUPAC(1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride
SMILESCC[C@@H](O)[C@@H](N)c1cccc(OC)c1.Cl
InChIInChI=1S/C11H17NO2.ClH/c1-3-10(13)11(12)8-5-4-6-9(7-8)14-2;/h4-7,10-11,13H,3,12H2,1-2H3;1H/t10-,11+;/m1./s1
InChIKeyRKDDMWVZKFIRJP-DHXVBOOMSA-N
MW231.72 g/mol
LogP1.89
Rot. Bonds4

About (1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride (PubChem CID 171161967) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride
PubChem CID171161967
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name(1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride
SMILESCC[C@@H](O)[C@@H](N)c1cccc(OC)c1.Cl
InChIInChI=1S/C11H17NO2.ClH/c1-3-10(13)11(12)8-5-4-6-9(7-8)14-2;/h4-7,10-11,13H,3,12H2,1-2H3;1H/t10-,11+;/m1./s1
InChIKeyRKDDMWVZKFIRJP-DHXVBOOMSA-N
XLogP1.89
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-amino-1-[3-(difluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171262763
methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride
CID 171270789
2,2-diethoxy-1-(3-methoxyphenyl)ethanamine
CID 79495192
(1R,2S)-2-amino-1-(3-methoxyphenyl)pentan-1-ol;hydrochloride
CID 66812884
(1R,2S)-1-amino-1-(3-fluorophenyl)butan-2-ol
CID 131021466
(1R)-1-(3-methoxyphenyl)-2-methylbutan-1-ol
CID 102519814
3-amino-2-hydroxy-3-(3-methoxyphenyl)propanoic acid
CID 53398455
(1R,2S)-1-amino-1-(3-ethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171262632
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161781
1-(3-methoxyphenyl)ethanamine;hydrochloride
CID 19864848
1-(3-methoxyphenyl)ethane-1,2-diamine;dihydrochloride
CID 138109115
1-(3-methoxyphenyl)-2,3-dimethylbutan-1-amine
CID 115785901

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride (CID 171161967) is (1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride is CC[C@@H](O)[C@@H](N)c1cccc(OC)c1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride?
The InChIKey is RKDDMWVZKFIRJP-DHXVBOOMSA-N. The full InChI is InChI=1S/C11H17NO2.ClH/c1-3-10(13)11(12)8-5-4-6-9(7-8)14-2;/h4-7,10-11,13H,3,12H2,1-2H3;1H/t10-,11+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride has a molecular weight of 231.72 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride is sourced from PubChem (CID 171161967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).