1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol

C24H35NO4 — CID 46006745

IUPAC1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCOc1cc(CN(CCC(C)C)CC(O)COc2ccccc2C)cc(OC)c1
InChIInChI=1S/C24H35NO4/c1-18(2)10-11-25(15-20-12-22(27-4)14-23(13-20)28-5)16-21(26)17-29-24-9-7-6-8-19(24)3/h6-9,12-14,18,21,26H,10-11,15-17H2,1-5H3
InChIKeyXECWNCOJVNCISU-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.30
Rot. Bonds12

About 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol

1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 46006745) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID46006745
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCOc1cc(CN(CCC(C)C)CC(O)COc2ccccc2C)cc(OC)c1
InChIInChI=1S/C24H35NO4/c1-18(2)10-11-25(15-20-12-22(27-4)14-23(13-20)28-5)16-21(26)17-29-24-9-7-6-8-19(24)3/h6-9,12-14,18,21,26H,10-11,15-17H2,1-5H3
InChIKeyXECWNCOJVNCISU-UHFFFAOYSA-N
XLogP4.30
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93162938
(2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93160520
(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93161495
1-[bis(2-methylpropyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 2915985
(2S)-1-[(3,5-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-phenoxypropan-2-ol
CID 93160404
(2S)-1-(4-methoxyphenoxy)-3-[3-methylbutyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 93163150
1-(2-methylphenoxy)-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 24717275
(2R)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93163727
(2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 7207225
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93162946
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol (CID 46006745) is 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol is COc1cc(CN(CCC(C)C)CC(O)COc2ccccc2C)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is XECWNCOJVNCISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO4/c1-18(2)10-11-25(15-20-12-22(27-4)14-23(13-20)28-5)16-21(26)17-29-24-9-7-6-8-19(24)3/h6-9,12-14,18,21,26H,10-11,15-17H2,1-5H3.
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol?
1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 401.55 g/mol, XLogP of 4.30, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 46006745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).