(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride

C15H26ClNO — CID 69414661

IUPAC(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride
SMILESCC[C@H](c1cccc(OC)c1)[C@H](C)CN(C)C.Cl
InChIInChI=1S/C15H25NO.ClH/c1-6-15(12(2)11-16(3)4)13-8-7-9-14(10-13)17-5;/h7-10,12,15H,6,11H2,1-5H3;1H/t12-,15+;/m1./s1
InChIKeyXKSJVTDZSYZBGF-YLCXCWDSSA-N
MW271.83 g/mol
LogP3.81
Rot. Bonds6

About (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride

(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride (PubChem CID 69414661) has the molecular formula C15H26ClNO and a molecular weight of 271.83 g/mol. Its IUPAC name is (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride
PubChem CID69414661
Molecular FormulaC15H26ClNO
Molecular Weight271.83 g/mol
Exact Mass271.17
IUPAC Name(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride
SMILESCC[C@H](c1cccc(OC)c1)[C@H](C)CN(C)C.Cl
InChIInChI=1S/C15H25NO.ClH/c1-6-15(12(2)11-16(3)4)13-8-7-9-14(10-13)17-5;/h7-10,12,15H,6,11H2,1-5H3;1H/t12-,15+;/m1./s1
InChIKeyXKSJVTDZSYZBGF-YLCXCWDSSA-N
XLogP3.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.83
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine
CID 78358059
(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine
CID 142658972
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride
CID 50899286
N,N-dibenzyl-3-(3-methoxyphenyl)-2-methylpentan-1-amine
CID 67306009
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate
CID 50899289
3-[(2R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrochloride
CID 69349289
[(2R,3R)-3-(3-methoxyphenyl)-2-methylpentyl]-dimethylazanium
CID 86313247
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N,N-di(propan-2-yl)carbamate
CID 50899395
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;methane
CID 159304421
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate
CID 66553530
(2S,3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentanamide
CID 58555143
3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile
CID 82076986

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride?
The IUPAC name of (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride (CID 69414661) is (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride.
What is the SMILES notation for (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride?
The canonical SMILES for (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride is CC[C@H](c1cccc(OC)c1)[C@H](C)CN(C)C.Cl.
What is the InChIKey of (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride?
The InChIKey is XKSJVTDZSYZBGF-YLCXCWDSSA-N. The full InChI is InChI=1S/C15H25NO.ClH/c1-6-15(12(2)11-16(3)4)13-8-7-9-14(10-13)17-5;/h7-10,12,15H,6,11H2,1-5H3;1H/t12-,15+;/m1./s1.
What are the key properties of (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride?
(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride has a molecular weight of 271.83 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride is sourced from PubChem (CID 69414661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).