1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol

C26H31NO4 — CID 46007827

IUPAC1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCOc1cccc(CN(Cc2ccccc2)CC(O)COc2ccccc2C)c1OC
InChIInChI=1S/C26H31NO4/c1-20-10-7-8-14-24(20)31-19-23(28)18-27(16-21-11-5-4-6-12-21)17-22-13-9-15-25(29-2)26(22)30-3/h4-15,23,28H,16-19H2,1-3H3
InChIKeyUSQDPSPZMNQZLX-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.45
Rot. Bonds11

About 1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol

1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 46007827) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID46007827
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCOc1cccc(CN(Cc2ccccc2)CC(O)COc2ccccc2C)c1OC
InChIInChI=1S/C26H31NO4/c1-20-10-7-8-14-24(20)31-19-23(28)18-27(16-21-11-5-4-6-12-21)17-22-13-9-15-25(29-2)26(22)30-3/h4-15,23,28H,16-19H2,1-3H3
InChIKeyUSQDPSPZMNQZLX-UHFFFAOYSA-N
XLogP4.45
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007031
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93164563
(2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93164577
1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46007829
(2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93147261
(2R)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93163727
(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93161495
1-[benzyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007957
(2S)-1-[benzyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93164915
(2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 31085223
(2R)-1-[benzyl(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 2502652
(2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93164463

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol (CID 46007827) is 1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol is COc1cccc(CN(Cc2ccccc2)CC(O)COc2ccccc2C)c1OC.
What is the InChIKey of 1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is USQDPSPZMNQZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-20-10-7-8-14-24(20)31-19-23(28)18-27(16-21-11-5-4-6-12-21)17-22-13-9-15-25(29-2)26(22)30-3/h4-15,23,28H,16-19H2,1-3H3.
What are the key properties of 1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 421.54 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 46007827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).