2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol

C20H27NO3 — CID 18628046

IUPAC2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol
SMILESCCC(Cc1ccc(OC)c(OC)c1)NCC(O)c1ccccc1
InChIInChI=1S/C20H27NO3/c1-4-17(21-14-18(22)16-8-6-5-7-9-16)12-15-10-11-19(23-2)20(13-15)24-3/h5-11,13,17-18,21-22H,4,12,14H2,1-3H3
InChIKeyIOGHSQKZRCMITM-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.35
Rot. Bonds9

About 2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol

2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol (PubChem CID 18628046) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol
PubChem CID18628046
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol
SMILESCCC(Cc1ccc(OC)c(OC)c1)NCC(O)c1ccccc1
InChIInChI=1S/C20H27NO3/c1-4-17(21-14-18(22)16-8-6-5-7-9-16)12-15-10-11-19(23-2)20(13-15)24-3/h5-11,13,17-18,21-22H,4,12,14H2,1-3H3
InChIKeyIOGHSQKZRCMITM-UHFFFAOYSA-N
XLogP3.35
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)pentan-2-yl]amino]-1-phenylethanol
CID 54523687
(1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 54334497
2-[1-(3,4-dimethoxyphenyl)propylamino]-1-phenylethanol
CID 57000376
2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride
CID 2987379
(1R)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-1-(4-methylphenyl)ethanol
CID 70002975
(1R)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-1-(3-methylphenyl)ethanol
CID 70005638
2-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 4721212
(1R)-1-(3-chlorophenyl)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]ethanol
CID 70004370
2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol
CID 59712221
2-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol;hydrochloride
CID 17295735
3-(3,4-dimethoxyphenyl)-2-phenylpropanehydrazide
CID 12722073
(1R)-2-[[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-pyridin-3-ylethanol
CID 22881914

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol (CID 18628046) is 2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol is CCC(Cc1ccc(OC)c(OC)c1)NCC(O)c1ccccc1.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol?
The InChIKey is IOGHSQKZRCMITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-4-17(21-14-18(22)16-8-6-5-7-9-16)12-15-10-11-19(23-2)20(13-15)24-3/h5-11,13,17-18,21-22H,4,12,14H2,1-3H3.
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol?
2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol has a molecular weight of 329.44 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol is sourced from PubChem (CID 18628046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).