(1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol

C14H23NO2 — CID 171270776

IUPAC(1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol
SMILESCCCC[C@@H](O)[C@@H](N)c1ccc(OC)c(C)c1
InChIInChI=1S/C14H23NO2/c1-4-5-6-12(16)14(15)11-7-8-13(17-3)10(2)9-11/h7-9,12,14,16H,4-6,15H2,1-3H3/t12-,14+/m1/s1
InChIKeyWQSOYKFRUOKGLV-OCCSQVGLSA-N
MW237.34 g/mol
LogP2.55
Rot. Bonds6

About (1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol

(1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol (PubChem CID 171270776) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol
PubChem CID171270776
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol
SMILESCCCC[C@@H](O)[C@@H](N)c1ccc(OC)c(C)c1
InChIInChI=1S/C14H23NO2/c1-4-5-6-12(16)14(15)11-7-8-13(17-3)10(2)9-11/h7-9,12,14,16H,4-6,15H2,1-3H3/t12-,14+/m1/s1
InChIKeyWQSOYKFRUOKGLV-OCCSQVGLSA-N
XLogP2.55
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171162200
1-(4-methoxy-3-methylphenyl)decan-1-ol
CID 65148116
1-(4-methoxy-3-methylphenyl)decan-1-amine
CID 65448006
(1R,2S)-1-amino-1-(4-methoxy-3-methylphenyl)propan-2-ol
CID 96622534
(1S)-1-(4-methoxy-3-methylphenyl)butan-1-ol
CID 39239112
(1S)-1-(4-methoxy-3-methylphenyl)-2-methylbutan-1-amine
CID 171233342
(1R)-1-(4-methoxy-3-methylphenyl)-2-methylbutan-1-amine
CID 171213719
(1R,2S)-1-amino-1-(4-fluoro-3-methoxyphenyl)pentan-2-ol
CID 171159915
4-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dimethoxyphenol;hydrochloride
CID 171263081
(1R,2S)-1-amino-1-(4-methoxy-3-methylphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171265096
(4S)-4-amino-4-(4-methoxy-3-methylphenyl)butan-1-ol;hydrochloride
CID 171233352
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride
CID 171263537

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol (CID 171270776) is (1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol is CCCC[C@@H](O)[C@@H](N)c1ccc(OC)c(C)c1.
What is the InChIKey of (1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol?
The InChIKey is WQSOYKFRUOKGLV-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H23NO2/c1-4-5-6-12(16)14(15)11-7-8-13(17-3)10(2)9-11/h7-9,12,14,16H,4-6,15H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol?
(1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol has a molecular weight of 237.34 g/mol, XLogP of 2.55, 6 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-(4-methoxy-3-methylphenyl)hexan-2-ol is sourced from PubChem (CID 171270776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).