3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol

C13H21NO4 — CID 112629915

IUPAC3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol
SMILESCOCC(N)CC(O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H21NO4/c1-16-8-10(14)7-11(15)9-4-5-12(17-2)13(6-9)18-3/h4-6,10-11,15H,7-8,14H2,1-3H3
InChIKeyNPWODGPANNOGLU-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.10
Rot. Bonds7

About 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol

3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol (PubChem CID 112629915) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol
PubChem CID112629915
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol
SMILESCOCC(N)CC(O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H21NO4/c1-16-8-10(14)7-11(15)9-4-5-12(17-2)13(6-9)18-3/h4-6,10-11,15H,7-8,14H2,1-3H3
InChIKeyNPWODGPANNOGLU-UHFFFAOYSA-N
XLogP1.10
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-methylbutan-1-ol
CID 58450006
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237411
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
(1R,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237871
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237565
3-amino-1-(2,5-dimethoxyphenyl)-4-methoxybutan-1-ol
CID 112629921
3-amino-4-methoxy-1-phenylbutan-1-ol
CID 112704167
(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 163203583
(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol
CID 92978371
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl] acetate
CID 174288850
3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol
CID 112629895

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol?
The IUPAC name of 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol (CID 112629915) is 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol.
What is the SMILES notation for 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol?
The canonical SMILES for 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol is COCC(N)CC(O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol?
The InChIKey is NPWODGPANNOGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-16-8-10(14)7-11(15)9-4-5-12(17-2)13(6-9)18-3/h4-6,10-11,15H,7-8,14H2,1-3H3.
What are the key properties of 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol?
3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol has a molecular weight of 255.31 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol is sourced from PubChem (CID 112629915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).