3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride

C17H22ClNO4 — CID 138402625

IUPAC3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride
SMILESCOc1ccc(CNCC(O)c2cccc(O)c2)cc1OC.Cl
InChIInChI=1S/C17H21NO4.ClH/c1-21-16-7-6-12(8-17(16)22-2)10-18-11-15(20)13-4-3-5-14(19)9-13;/h3-9,15,18-20H,10-11H2,1-2H3;1H
InChIKeyGEUTYWHFBWZKKS-UHFFFAOYSA-N
MW339.82 g/mol
LogP2.65
Rot. Bonds7

About 3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride

3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride (PubChem CID 138402625) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is 3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride
PubChem CID138402625
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride
SMILESCOc1ccc(CNCC(O)c2cccc(O)c2)cc1OC.Cl
InChIInChI=1S/C17H21NO4.ClH/c1-21-16-7-6-12(8-17(16)22-2)10-18-11-15(20)13-4-3-5-14(19)9-13;/h3-9,15,18-20H,10-11H2,1-2H3;1H
InChIKeyGEUTYWHFBWZKKS-UHFFFAOYSA-N
XLogP2.65
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol
CID 4720119
2-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol;hydrochloride
CID 17295735
1-(3-methoxyphenyl)-2-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]ethanol
CID 119128834
2-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 4721212
2-[4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-2-methoxyphenoxy]acetamide chloride
CID 21233673
(1R)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
CID 27004665
2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol;hydrochloride
CID 132847052
(1S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 29223950
1-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17295818
N-tert-butyl-2-[4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 17295542
4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol
CID 10687095
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpropan-1-amine
CID 22026275

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride?
The IUPAC name of 3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride (CID 138402625) is 3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride.
What is the SMILES notation for 3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride?
The canonical SMILES for 3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride is COc1ccc(CNCC(O)c2cccc(O)c2)cc1OC.Cl.
What is the InChIKey of 3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride?
The InChIKey is GEUTYWHFBWZKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4.ClH/c1-21-16-7-6-12(8-17(16)22-2)10-18-11-15(20)13-4-3-5-14(19)9-13;/h3-9,15,18-20H,10-11H2,1-2H3;1H.
What are the key properties of 3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride?
3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride has a molecular weight of 339.82 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride is sourced from PubChem (CID 138402625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).