1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[3,4-bis(phenylmethoxy)phenoxy]propan-2-ol

C29H38N2O6 — CID 153397125

IUPAC1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[3,4-bis(phenylmethoxy)phenoxy]propan-2-ol
SMILESNCCOCCOCCNCC(O)COc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C29H38N2O6/c30-13-15-33-17-18-34-16-14-31-20-26(32)23-35-27-11-12-28(36-21-24-7-3-1-4-8-24)29(19-27)37-22-25-9-5-2-6-10-25/h1-12,19,26,31-32H,13-18,20-23,30H2
InChIKeyJTKJNXMWZCJFHH-UHFFFAOYSA-N
MW510.63 g/mol
LogP3.17
Rot. Bonds19

About 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[3,4-bis(phenylmethoxy)phenoxy]propan-2-ol

1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[3,4-bis(phenylmethoxy)phenoxy]propan-2-ol (PubChem CID 153397125) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[3,4-bis(phenylmethoxy)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[3,4-bis(phenylmethoxy)phenoxy]propan-2-ol
PubChem CID153397125
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[3,4-bis(phenylmethoxy)phenoxy]propan-2-ol
SMILESNCCOCCOCCNCC(O)COc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C29H38N2O6/c30-13-15-33-17-18-34-16-14-31-20-26(32)23-35-27-11-12-28(36-21-24-7-3-1-4-8-24)29(19-27)37-22-25-9-5-2-6-10-25/h1-12,19,26,31-32H,13-18,20-23,30H2
InChIKeyJTKJNXMWZCJFHH-UHFFFAOYSA-N
XLogP3.17
TPSA104.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylamino]ethoxy]ethoxy]ethanamine
CID 146309284
1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 155566405
1-[2-(2-methylpropoxy)ethylamino]-3-phenoxypropan-2-ol
CID 115585680
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxy-4-phenylmethoxyphenoxy)ethylamino]propan-2-ol
CID 5235392
1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol
CID 23349125
1-(2-aminoethoxy)-3-phenylmethoxypropan-2-ol
CID 106939746
(2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol
CID 91107546
4-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]phenol
CID 118334706
2-[2-[(2-hydroxy-3-phenylmethoxypropyl)amino]ethoxy]acetamide
CID 106237845
methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate
CID 86752189
[7-[2-[2-[2-[2-[[3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenothiazin-3-ylidene]-dimethylazanium
CID 168817960

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[3,4-bis(phenylmethoxy)phenoxy]propan-2-ol?
The IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[3,4-bis(phenylmethoxy)phenoxy]propan-2-ol (CID 153397125) is 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[3,4-bis(phenylmethoxy)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[3,4-bis(phenylmethoxy)phenoxy]propan-2-ol?
The canonical SMILES for 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[3,4-bis(phenylmethoxy)phenoxy]propan-2-ol is NCCOCCOCCNCC(O)COc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[3,4-bis(phenylmethoxy)phenoxy]propan-2-ol?
The InChIKey is JTKJNXMWZCJFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O6/c30-13-15-33-17-18-34-16-14-31-20-26(32)23-35-27-11-12-28(36-21-24-7-3-1-4-8-24)29(19-27)37-22-25-9-5-2-6-10-25/h1-12,19,26,31-32H,13-18,20-23,30H2.
What are the key properties of 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[3,4-bis(phenylmethoxy)phenoxy]propan-2-ol?
1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[3,4-bis(phenylmethoxy)phenoxy]propan-2-ol has a molecular weight of 510.63 g/mol, XLogP of 3.17, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[3,4-bis(phenylmethoxy)phenoxy]propan-2-ol is sourced from PubChem (CID 153397125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).