1-[N-(2-hydroxyethyl)anilino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride

C20H28ClNO3 — CID 138959384

IUPAC1-[N-(2-hydroxyethyl)anilino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
SMILESCc1cc(C)c(C)c(OCC(O)CN(CCO)c2ccccc2)c1.Cl
InChIInChI=1S/C20H27NO3.ClH/c1-15-11-16(2)17(3)20(12-15)24-14-19(23)13-21(9-10-22)18-7-5-4-6-8-18;/h4-8,11-12,19,22-23H,9-10,13-14H2,1-3H3;1H
InChIKeyJYCSTGUXIDUCJL-UHFFFAOYSA-N
MW365.90 g/mol
LogP3.27
Rot. Bonds8

About 1-[N-(2-hydroxyethyl)anilino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride

1-[N-(2-hydroxyethyl)anilino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride (PubChem CID 138959384) has the molecular formula C20H28ClNO3 and a molecular weight of 365.90 g/mol. Its IUPAC name is 1-[N-(2-hydroxyethyl)anilino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[N-(2-hydroxyethyl)anilino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
PubChem CID138959384
Molecular FormulaC20H28ClNO3
Molecular Weight365.90 g/mol
Exact Mass365.18
IUPAC Name1-[N-(2-hydroxyethyl)anilino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
SMILESCc1cc(C)c(C)c(OCC(O)CN(CCO)c2ccccc2)c1.Cl
InChIInChI=1S/C20H27NO3.ClH/c1-15-11-16(2)17(3)20(12-15)24-14-19(23)13-21(9-10-22)18-7-5-4-6-8-18;/h4-8,11-12,19,22-23H,9-10,13-14H2,1-3H3;1H
InChIKeyJYCSTGUXIDUCJL-UHFFFAOYSA-N
XLogP3.27
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.90
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylphenoxy)-3-[N-(2-hydroxyethyl)anilino]propan-2-ol
CID 138959387
1-[N-(2-hydroxyethyl)anilino]-3-naphthalen-1-yloxypropan-2-ol
CID 138959459
1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride
CID 138959431
1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
CID 2770333
1-[bis(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3843080
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2,3-dimethylphenoxy)propan-2-ol
CID 27332155
1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 43842282
(2S)-1-[butyl(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 95231993
1-[bis(2-hydroxyethyl)amino]-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44828171
(2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol
CID 99654291
N-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-N-(2,4,6-trimethylphenyl)methanesulfonamide
CID 27371013
3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid
CID 63930935

Frequently Asked Questions

What is the IUPAC name of 1-[N-(2-hydroxyethyl)anilino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[N-(2-hydroxyethyl)anilino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride (CID 138959384) is 1-[N-(2-hydroxyethyl)anilino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[N-(2-hydroxyethyl)anilino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[N-(2-hydroxyethyl)anilino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride is Cc1cc(C)c(C)c(OCC(O)CN(CCO)c2ccccc2)c1.Cl.
What is the InChIKey of 1-[N-(2-hydroxyethyl)anilino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is JYCSTGUXIDUCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3.ClH/c1-15-11-16(2)17(3)20(12-15)24-14-19(23)13-21(9-10-22)18-7-5-4-6-8-18;/h4-8,11-12,19,22-23H,9-10,13-14H2,1-3H3;1H.
What are the key properties of 1-[N-(2-hydroxyethyl)anilino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride?
1-[N-(2-hydroxyethyl)anilino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 365.90 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(2-hydroxyethyl)anilino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 138959384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).