1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride

C20H28ClNO3 — CID 2770333

IUPAC1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
SMILESCc1ccc(OCC(O)CN(CCO)Cc2ccccc2)c(C)c1.Cl
InChIInChI=1S/C20H27NO3.ClH/c1-16-8-9-20(17(2)12-16)24-15-19(23)14-21(10-11-22)13-18-6-4-3-5-7-18;/h3-9,12,19,22-23H,10-11,13-15H2,1-2H3;1H
InChIKeyJWAKQTZXVLUWEV-UHFFFAOYSA-N
MW365.90 g/mol
LogP2.96
Rot. Bonds9

About 1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride

1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride (PubChem CID 2770333) has the molecular formula C20H28ClNO3 and a molecular weight of 365.90 g/mol. Its IUPAC name is 1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
PubChem CID2770333
Molecular FormulaC20H28ClNO3
Molecular Weight365.90 g/mol
Exact Mass365.18
IUPAC Name1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
SMILESCc1ccc(OCC(O)CN(CCO)Cc2ccccc2)c(C)c1.Cl
InChIInChI=1S/C20H27NO3.ClH/c1-16-8-9-20(17(2)12-16)24-15-19(23)14-21(10-11-22)13-18-6-4-3-5-7-18;/h3-9,12,19,22-23H,10-11,13-15H2,1-2H3;1H
InChIKeyJWAKQTZXVLUWEV-UHFFFAOYSA-N
XLogP2.96
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.90
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
CID 34887004
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2,3-dimethylphenoxy)propan-2-ol
CID 27332155
(2S)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 40840949
(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93161495
(2R)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93163727
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol
CID 30050572
1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride
CID 21237867
1-[bis(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3843080
1-[4-[(2R)-3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2577019
1-[4-[3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 4834526
1-[bis(2-hydroxyethyl)amino]-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44828171
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride (CID 2770333) is 1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride is Cc1ccc(OCC(O)CN(CCO)Cc2ccccc2)c(C)c1.Cl.
What is the InChIKey of 1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is JWAKQTZXVLUWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3.ClH/c1-16-8-9-20(17(2)12-16)24-15-19(23)14-21(10-11-22)13-18-6-4-3-5-7-18;/h3-9,12,19,22-23H,10-11,13-15H2,1-2H3;1H.
What are the key properties of 1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride?
1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 365.90 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 2770333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).