4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol

C20H27NO4 — CID 110184275

IUPAC4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol
SMILESCOc1ccc(CCNC(C)C(O)c2ccc(O)c(C)c2)cc1OC
InChIInChI=1S/C20H27NO4/c1-13-11-16(6-7-17(13)22)20(23)14(2)21-10-9-15-5-8-18(24-3)19(12-15)25-4/h5-8,11-12,14,20-23H,9-10H2,1-4H3
InChIKeyTUGKJDRDWOKQQW-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.97
Rot. Bonds8

About 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol

4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol (PubChem CID 110184275) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol.

Molecular Properties

Compound Name4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol
PubChem CID110184275
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol
SMILESCOc1ccc(CCNC(C)C(O)c2ccc(O)c(C)c2)cc1OC
InChIInChI=1S/C20H27NO4/c1-13-11-16(6-7-17(13)22)20(23)14(2)21-10-9-15-5-8-18(24-3)19(12-15)25-4/h5-8,11-12,14,20-23H,9-10H2,1-4H3
InChIKeyTUGKJDRDWOKQQW-UHFFFAOYSA-N
XLogP2.97
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-phenylpropan-1-ol
CID 125467405
(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-phenylpropan-1-ol
CID 125467402
1-(4-methoxy-3-methylphenyl)-2-(3-methylbutylamino)propan-1-ol
CID 82313799
1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol
CID 155431279
4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol
CID 110183946
2-(3-ethoxypropylamino)-1-(4-methoxy-3-methylphenyl)propan-1-ol
CID 82313794
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)ethanamine
CID 43823384
2-[(3,4-dimethoxyphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 12999288
4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol
CID 77253546
8-chloro-6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 70509615
2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid
CID 82314353
4-[2-[[1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]ethyl]phenol
CID 82312289

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol?
The IUPAC name of 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol (CID 110184275) is 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol.
What is the SMILES notation for 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol?
The canonical SMILES for 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol is COc1ccc(CCNC(C)C(O)c2ccc(O)c(C)c2)cc1OC.
What is the InChIKey of 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol?
The InChIKey is TUGKJDRDWOKQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-13-11-16(6-7-17(13)22)20(23)14(2)21-10-9-15-5-8-18(24-3)19(12-15)25-4/h5-8,11-12,14,20-23H,9-10H2,1-4H3.
What are the key properties of 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol?
4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol has a molecular weight of 345.44 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol is sourced from PubChem (CID 110184275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).