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

C27H34N2O4 — CID 45242008

IUPAC1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CNCCOc2ccccc2)cc1OCC(O)CN(C)Cc1ccccc1
InChIInChI=1S/C27H34N2O4/c1-29(19-22-9-5-3-6-10-22)20-24(30)21-33-27-17-23(13-14-26(27)31-2)18-28-15-16-32-25-11-7-4-8-12-25/h3-14,17,24,28,30H,15-16,18-21H2,1-2H3
InChIKeyBCUJOAWPXSAMMX-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.74
Rot. Bonds14

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

1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol (PubChem CID 45242008) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
PubChem CID45242008
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CNCCOc2ccccc2)cc1OCC(O)CN(C)Cc1ccccc1
InChIInChI=1S/C27H34N2O4/c1-29(19-22-9-5-3-6-10-22)20-24(30)21-33-27-17-23(13-14-26(27)31-2)18-28-15-16-32-25-11-7-4-8-12-25/h3-14,17,24,28,30H,15-16,18-21H2,1-2H3
InChIKeyBCUJOAWPXSAMMX-UHFFFAOYSA-N
XLogP3.74
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.74
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-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45230857
1-[benzyl(methyl)amino]-3-[5-[(cyclopropylmethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 45249548
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol
CID 45215278
(2R)-1-[benzyl(methyl)amino]-3-[5-[(dimethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 42511734
(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-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45210391
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45243107
1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one
CID 25461165
1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-phenoxypropan-2-ol
CID 132777879

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol (CID 45242008) is 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol is COc1ccc(CNCCOc2ccccc2)cc1OCC(O)CN(C)Cc1ccccc1.
What is the InChIKey of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is BCUJOAWPXSAMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-29(19-22-9-5-3-6-10-22)20-24(30)21-33-27-17-23(13-14-26(27)31-2)18-28-15-16-32-25-11-7-4-8-12-25/h3-14,17,24,28,30H,15-16,18-21H2,1-2H3.
What are the key properties of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol?
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 450.58 g/mol, XLogP of 3.74, 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-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45242008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).