1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

C21H39N3O3 — CID 45234175

IUPAC1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1cc(CN(C)CCCN(C)C)ccc1OCC(O)CN(C)C(C)C
InChIInChI=1S/C21H39N3O3/c1-17(2)24(6)15-19(25)16-27-20-10-9-18(13-21(20)26-7)14-23(5)12-8-11-22(3)4/h9-10,13,17,19,25H,8,11-12,14-16H2,1-7H3
InChIKeyPJMDHAUWJRKZSE-UHFFFAOYSA-N
MW381.56 g/mol
LogP2.16
Rot. Bonds13

About 1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (PubChem CID 45234175) has the molecular formula C21H39N3O3 and a molecular weight of 381.56 g/mol. Its IUPAC name is 1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
PubChem CID45234175
Molecular FormulaC21H39N3O3
Molecular Weight381.56 g/mol
Exact Mass381.30
IUPAC Name1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1cc(CN(C)CCCN(C)C)ccc1OCC(O)CN(C)C(C)C
InChIInChI=1S/C21H39N3O3/c1-17(2)24(6)15-19(25)16-27-20-10-9-18(13-21(20)26-7)14-23(5)12-8-11-22(3)4/h9-10,13,17,19,25H,8,11-12,14-16H2,1-7H3
InChIKeyPJMDHAUWJRKZSE-UHFFFAOYSA-N
XLogP2.16
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[cyclohexyl(methyl)amino]-3-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 42121468
(2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 25382567
1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132778982
(2R)-1-[2-methoxy-4-[[methyl(thian-4-yl)amino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 97281245
(2S)-1-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42596152
1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(3-methylbutyl)amino]methyl]phenoxy]propan-2-ol
CID 45252406
(2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42527413
(2R)-1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 97273502
(2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 97272583
1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 45176941
(2R)-1-[benzyl(methyl)amino]-3-[5-[(dimethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 42511734
(2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 97269328

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The IUPAC name of 1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (CID 45234175) is 1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The canonical SMILES for 1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is COc1cc(CN(C)CCCN(C)C)ccc1OCC(O)CN(C)C(C)C.
What is the InChIKey of 1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The InChIKey is PJMDHAUWJRKZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O3/c1-17(2)24(6)15-19(25)16-27-20-10-9-18(13-21(20)26-7)14-23(5)12-8-11-22(3)4/h9-10,13,17,19,25H,8,11-12,14-16H2,1-7H3.
What are the key properties of 1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol has a molecular weight of 381.56 g/mol, XLogP of 2.16, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 45234175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).