3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride

C20H28ClNO2 — CID 139941602

IUPAC3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride
SMILESCCC(O)(c1cccc(O)c1)C(Cc1ccccc1)CN(C)C.Cl
InChIInChI=1S/C20H27NO2.ClH/c1-4-20(23,17-11-8-12-19(22)14-17)18(15-21(2)3)13-16-9-6-5-7-10-16;/h5-12,14,18,22-23H,4,13,15H2,1-3H3;1H
InChIKeyXXXLWLOFBMLQMI-UHFFFAOYSA-N
MW349.90 g/mol
LogP3.83
Rot. Bonds7

About 3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride

3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride (PubChem CID 139941602) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is 3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride
PubChem CID139941602
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC Name3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride
SMILESCCC(O)(c1cccc(O)c1)C(Cc1ccccc1)CN(C)C.Cl
InChIInChI=1S/C20H27NO2.ClH/c1-4-20(23,17-11-8-12-19(22)14-17)18(15-21(2)3)13-16-9-6-5-7-10-16;/h5-12,14,18,22-23H,4,13,15H2,1-3H3;1H
InChIKeyXXXLWLOFBMLQMI-UHFFFAOYSA-N
XLogP3.83
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.90
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-3-(dimethylamino)-1,1-diphenylpropan-1-ol;hydrochloride
CID 117067679
(2S,3S)-3-benzyl-4-(dimethylamino)-2-phenylbutan-2-ol
CID 125467630
(2R,3R)-3-benzyl-4-(dimethylamino)-2-phenylbutan-2-ol
CID 125467628
3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 161129604
(2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol
CID 70010916
(2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride
CID 70009427
3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride
CID 70159443
(2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol
CID 70010842
3-[(E)-4-benzyl-5-(dimethylamino)pent-2-en-3-yl]phenol
CID 174432305
1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol
CID 142838917
(2R,3R)-1-(dimethylamino)-3-(3-fluorophenyl)-2-methylpentan-3-ol
CID 59958915
(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride
CID 67043376

Frequently Asked Questions

What is the IUPAC name of 3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride?
The IUPAC name of 3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride (CID 139941602) is 3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride.
What is the SMILES notation for 3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride?
The canonical SMILES for 3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride is CCC(O)(c1cccc(O)c1)C(Cc1ccccc1)CN(C)C.Cl.
What is the InChIKey of 3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride?
The InChIKey is XXXLWLOFBMLQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2.ClH/c1-4-20(23,17-11-8-12-19(22)14-17)18(15-21(2)3)13-16-9-6-5-7-10-16;/h5-12,14,18,22-23H,4,13,15H2,1-3H3;1H.
What are the key properties of 3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride?
3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride has a molecular weight of 349.90 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride is sourced from PubChem (CID 139941602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).