1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol

C25H29NO4 — CID 46006860

IUPAC1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
SMILESCOc1ccc(CN(Cc2ccccc2)CC(O)COc2ccccc2)cc1OC
InChIInChI=1S/C25H29NO4/c1-28-24-14-13-21(15-25(24)29-2)17-26(16-20-9-5-3-6-10-20)18-22(27)19-30-23-11-7-4-8-12-23/h3-15,22,27H,16-19H2,1-2H3
InChIKeyQSMPTBAAZGPIAG-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.15
Rot. Bonds11

About 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol

1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol (PubChem CID 46006860) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
PubChem CID46006860
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
SMILESCOc1ccc(CN(Cc2ccccc2)CC(O)COc2ccccc2)cc1OC
InChIInChI=1S/C25H29NO4/c1-28-24-14-13-21(15-25(24)29-2)17-26(16-20-9-5-3-6-10-20)18-22(27)19-30-23-11-7-4-8-12-23/h3-15,22,27H,16-19H2,1-2H3
InChIKeyQSMPTBAAZGPIAG-UHFFFAOYSA-N
XLogP4.15
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46006868
1-[(4-methoxyphenyl)methyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717291
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93160834
1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-phenoxypropan-2-ol
CID 46006818
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
1-[benzyl-[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 132585804
1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-phenoxypropan-2-ol
CID 132777879
(2R)-1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93160909
(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
CID 93161034
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93160592
1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717288
(2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol
CID 93160526

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol (CID 46006860) is 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol is COc1ccc(CN(Cc2ccccc2)CC(O)COc2ccccc2)cc1OC.
What is the InChIKey of 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol?
The InChIKey is QSMPTBAAZGPIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-28-24-14-13-21(15-25(24)29-2)17-26(16-20-9-5-3-6-10-20)18-22(27)19-30-23-11-7-4-8-12-23/h3-15,22,27H,16-19H2,1-2H3.
What are the key properties of 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol?
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol has a molecular weight of 407.51 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 46006860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).