1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol

C24H36N2O5 — CID 132778982

IUPAC1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OCC(O)CN(C)Cc2ccc(OCCCN(C)C)c(OC)c2)cc1
InChIInChI=1S/C24H36N2O5/c1-25(2)13-6-14-30-23-12-7-19(15-24(23)29-5)16-26(3)17-20(27)18-31-22-10-8-21(28-4)9-11-22/h7-12,15,20,27H,6,13-14,16-18H2,1-5H3
InChIKeyBOLUCVIPBCXJHF-UHFFFAOYSA-N
MW432.56 g/mol
LogP2.91
Rot. Bonds14

About 1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol

1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol (PubChem CID 132778982) has the molecular formula C24H36N2O5 and a molecular weight of 432.56 g/mol. Its IUPAC name is 1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
PubChem CID132778982
Molecular FormulaC24H36N2O5
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC Name1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OCC(O)CN(C)Cc2ccc(OCCCN(C)C)c(OC)c2)cc1
InChIInChI=1S/C24H36N2O5/c1-25(2)13-6-14-30-23-12-7-19(15-24(23)29-5)16-26(3)17-20(27)18-31-22-10-8-21(28-4)9-11-22/h7-12,15,20,27H,6,13-14,16-18H2,1-5H3
InChIKeyBOLUCVIPBCXJHF-UHFFFAOYSA-N
XLogP2.91
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132778130
1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 110878823
1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-phenoxypropan-2-ol
CID 132777879
methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
CID 46664178
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 55346663
1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol
CID 132778798
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93160834
1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45234175
1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol
CID 167244390
(2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol
CID 2508986
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
(2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol
CID 26009134

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol?
The IUPAC name of 1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol (CID 132778982) is 1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol is COc1ccc(OCC(O)CN(C)Cc2ccc(OCCCN(C)C)c(OC)c2)cc1.
What is the InChIKey of 1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol?
The InChIKey is BOLUCVIPBCXJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O5/c1-25(2)13-6-14-30-23-12-7-19(15-24(23)29-5)16-26(3)17-20(27)18-31-22-10-8-21(28-4)9-11-22/h7-12,15,20,27H,6,13-14,16-18H2,1-5H3.
What are the key properties of 1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol?
1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol has a molecular weight of 432.56 g/mol, XLogP of 2.91, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 132778982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).