2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol

C17H20ClNO3 — CID 110902664

IUPAC2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol
SMILESCOc1cc(CNc2ccc(CCO)cc2)cc(Cl)c1OC
InChIInChI=1S/C17H20ClNO3/c1-21-16-10-13(9-15(18)17(16)22-2)11-19-14-5-3-12(4-6-14)7-8-20/h3-6,9-10,19-20H,7-8,11H2,1-2H3
InChIKeyQHOAQIJQJXTUGW-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.50
Rot. Bonds7

About 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol

2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol (PubChem CID 110902664) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol
PubChem CID110902664
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol
SMILESCOc1cc(CNc2ccc(CCO)cc2)cc(Cl)c1OC
InChIInChI=1S/C17H20ClNO3/c1-21-16-10-13(9-15(18)17(16)22-2)11-19-14-5-3-12(4-6-14)7-8-20/h3-6,9-10,19-20H,7-8,11H2,1-2H3
InChIKeyQHOAQIJQJXTUGW-UHFFFAOYSA-N
XLogP3.50
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]methanol
CID 115777895
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4717465
2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline
CID 43772637
4-[3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butyl]phenol
CID 119122214
3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 23766005
2-[2-chloro-4-[(4-chloroanilino)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126257251
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-ethylpyrazol-4-amine
CID 43776973
[4-[(4-chloro-3-methoxyanilino)methyl]phenyl]methanol
CID 107266036
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-4-ethylaniline
CID 126127441
2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 65021363
4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
CID 126183519
2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyridin-3-amine
CID 43782434

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol?
The IUPAC name of 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol (CID 110902664) is 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol.
What is the SMILES notation for 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol?
The canonical SMILES for 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol is COc1cc(CNc2ccc(CCO)cc2)cc(Cl)c1OC.
What is the InChIKey of 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol?
The InChIKey is QHOAQIJQJXTUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-21-16-10-13(9-15(18)17(16)22-2)11-19-14-5-3-12(4-6-14)7-8-20/h3-6,9-10,19-20H,7-8,11H2,1-2H3.
What are the key properties of 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol?
2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol has a molecular weight of 321.80 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol is sourced from PubChem (CID 110902664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).