3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol

C23H33NO5 — CID 13374992

IUPAC3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol
SMILESCCCNCC(O)COc1ccccc1C(O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H33NO5/c1-4-13-24-15-18(25)16-29-21-8-6-5-7-19(21)20(26)11-9-17-10-12-22(27-2)23(14-17)28-3/h5-8,10,12,14,18,20,24-26H,4,9,11,13,15-16H2,1-3H3
InChIKeyNQQBEIKBQVLPMF-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.11
Rot. Bonds13

About 3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol

3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol (PubChem CID 13374992) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol
PubChem CID13374992
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol
SMILESCCCNCC(O)COc1ccccc1C(O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H33NO5/c1-4-13-24-15-18(25)16-29-21-8-6-5-7-19(21)20(26)11-9-17-10-12-22(27-2)23(14-17)28-3/h5-8,10,12,14,18,20,24-26H,4,9,11,13,15-16H2,1-3H3
InChIKeyNQQBEIKBQVLPMF-UHFFFAOYSA-N
XLogP3.11
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-methoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471094
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471099
(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 2293480
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methoxypyrazin-2-yl)oxypropan-2-ol
CID 154279168
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 54396394
4-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-1-methoxybutan-2-ol
CID 106246755
1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
CID 63647463
1-(2-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanol;hydrochloride
CID 21406688

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol (CID 13374992) is 3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol is CCCNCC(O)COc1ccccc1C(O)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol?
The InChIKey is NQQBEIKBQVLPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO5/c1-4-13-24-15-18(25)16-29-21-8-6-5-7-19(21)20(26)11-9-17-10-12-22(27-2)23(14-17)28-3/h5-8,10,12,14,18,20,24-26H,4,9,11,13,15-16H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol?
3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol has a molecular weight of 403.52 g/mol, XLogP of 3.11, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol is sourced from PubChem (CID 13374992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).