1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol

C26H39N3O3 — CID 45215278

IUPAC1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CNCCCN2CCCC2)cc1OCC(O)CN(C)Cc1ccccc1
InChIInChI=1S/C26H39N3O3/c1-28(19-22-9-4-3-5-10-22)20-24(30)21-32-26-17-23(11-12-25(26)31-2)18-27-13-8-16-29-14-6-7-15-29/h3-5,9-12,17,24,27,30H,6-8,13-16,18-21H2,1-2H3
InChIKeyNSBBUMHSJFXOQA-UHFFFAOYSA-N
MW441.62 g/mol
LogP3.14
Rot. Bonds14

About 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol

1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol (PubChem CID 45215278) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol
PubChem CID45215278
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Name1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CNCCCN2CCCC2)cc1OCC(O)CN(C)Cc1ccccc1
InChIInChI=1S/C26H39N3O3/c1-28(19-22-9-4-3-5-10-22)20-24(30)21-32-26-17-23(11-12-25(26)31-2)18-27-13-8-16-29-14-6-7-15-29/h3-5,9-12,17,24,27,30H,6-8,13-16,18-21H2,1-2H3
InChIKeyNSBBUMHSJFXOQA-UHFFFAOYSA-N
XLogP3.14
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol
CID 26408578
(2R)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol
CID 26408580
1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one
CID 25461165
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
CID 45242008
1-[benzyl(methyl)amino]-3-[5-[(cyclopropylmethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 45249548
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45210391
(2S)-1-[benzyl(methyl)amino]-3-[5-[(cyclobutylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 25282784
(2R)-1-[benzyl(methyl)amino]-3-[5-[(cyclobutylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 25282788
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45230857
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45243107
1-[2-methoxy-5-[(2-phenylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45216188
(2R)-1-[benzyl(methyl)amino]-3-[5-[(dimethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 42511734

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol (CID 45215278) is 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol is COc1ccc(CNCCCN2CCCC2)cc1OCC(O)CN(C)Cc1ccccc1.
What is the InChIKey of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is NSBBUMHSJFXOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-28(19-22-9-4-3-5-10-22)20-24(30)21-32-26-17-23(11-12-25(26)31-2)18-27-13-8-16-29-14-6-7-15-29/h3-5,9-12,17,24,27,30H,6-8,13-16,18-21H2,1-2H3.
What are the key properties of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol?
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 441.62 g/mol, XLogP of 3.14, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45215278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).