(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride

C15H26ClNO2 — CID 67043376

IUPAC(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride
SMILESCC[C@@](O)(c1cccc(OC)c1)[C@@H](C)CN(C)C.Cl
InChIInChI=1S/C15H25NO2.ClH/c1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5;/h7-10,12,17H,6,11H2,1-5H3;1H/t12-,15-;/m0./s1
InChIKeyJWPQTVRDQHIIHD-NXCSSKFKSA-N
MW287.83 g/mol
LogP2.91
Rot. Bonds6

About (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride

(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride (PubChem CID 67043376) has the molecular formula C15H26ClNO2 and a molecular weight of 287.83 g/mol. Its IUPAC name is (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride
PubChem CID67043376
Molecular FormulaC15H26ClNO2
Molecular Weight287.83 g/mol
Exact Mass287.17
IUPAC Name(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride
SMILESCC[C@@](O)(c1cccc(OC)c1)[C@@H](C)CN(C)C.Cl
InChIInChI=1S/C15H25NO2.ClH/c1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5;/h7-10,12,17H,6,11H2,1-5H3;1H/t12-,15-;/m0./s1
InChIKeyJWPQTVRDQHIIHD-NXCSSKFKSA-N
XLogP2.91
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.83
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
CID 86624368
bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
CID 11988786
2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
CID 160584558
(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate
CID 159218124
(2R,3R)-1-(dimethylamino)-3-(3-fluorophenyl)-2-methylpentan-3-ol
CID 59958915
3-(3-methoxyphenyl)-2-methylpentan-3-ol;N-methylmethanamine
CID 68829384
[3-[(2R,3S)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] N-(4-propan-2-ylphenyl)carbamate
CID 68830502
5-(dimethylamino)-3-(3-methoxyphenyl)-2-methylhexan-3-ol
CID 90977706
1-(dimethylamino)-3-[(3-methoxyphenyl)methyl]-2-methylpentan-3-ol
CID 174842285
1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol
CID 142838917
bis([3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate);hydrochloride
CID 160727229
4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 91443203

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride?
The IUPAC name of (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride (CID 67043376) is (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride.
What is the SMILES notation for (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride?
The canonical SMILES for (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride is CC[C@@](O)(c1cccc(OC)c1)[C@@H](C)CN(C)C.Cl.
What is the InChIKey of (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride?
The InChIKey is JWPQTVRDQHIIHD-NXCSSKFKSA-N. The full InChI is InChI=1S/C15H25NO2.ClH/c1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5;/h7-10,12,17H,6,11H2,1-5H3;1H/t12-,15-;/m0./s1.
What are the key properties of (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride?
(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride has a molecular weight of 287.83 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride is sourced from PubChem (CID 67043376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).