1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol

C23H36N4O4 — CID 126581077

IUPAC1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
SMILESNCCNCC(O)COc1ccc(Cc2ccc(OCC(O)CNCCN)cc2)cc1
InChIInChI=1S/C23H36N4O4/c24-9-11-26-14-20(28)16-30-22-5-1-18(2-6-22)13-19-3-7-23(8-4-19)31-17-21(29)15-27-12-10-25/h1-8,20-21,26-29H,9-17,24-25H2
InChIKeyRJHCFPPICAWUSI-UHFFFAOYSA-N
MW432.57 g/mol
LogP-0.15
Rot. Bonds16

About 1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol

1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol (PubChem CID 126581077) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
PubChem CID126581077
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Name1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
SMILESNCCNCC(O)COc1ccc(Cc2ccc(OCC(O)CNCCN)cc2)cc1
InChIInChI=1S/C23H36N4O4/c24-9-11-26-14-20(28)16-30-22-5-1-18(2-6-22)13-19-3-7-23(8-4-19)31-17-21(29)15-27-12-10-25/h1-8,20-21,26-29H,9-17,24-25H2
InChIKeyRJHCFPPICAWUSI-UHFFFAOYSA-N
XLogP-0.15
TPSA135.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 5-0.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

4-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]phenol
CID 118334706
1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 126581078
(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 34178474
1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol
CID 23349125
1-(4-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
CID 60745292
(2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol
CID 54292131
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-(3-aminopropylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 62275385
1-(4-benzylphenoxy)-3-(methylamino)propan-2-ol
CID 62274722
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
5-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]pentan-2-ol
CID 106131486
4-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]butan-2-ol
CID 64911209

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol (CID 126581077) is 1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol is NCCNCC(O)COc1ccc(Cc2ccc(OCC(O)CNCCN)cc2)cc1.
What is the InChIKey of 1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol?
The InChIKey is RJHCFPPICAWUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c24-9-11-26-14-20(28)16-30-22-5-1-18(2-6-22)13-19-3-7-23(8-4-19)31-17-21(29)15-27-12-10-25/h1-8,20-21,26-29H,9-17,24-25H2.
What are the key properties of 1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol?
1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol has a molecular weight of 432.57 g/mol, XLogP of -0.15, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 126581077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).