2-[2-[1-[4-(1-aminoethoxy)phenyl]propan-2-yl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol

C28H36N2O4 — CID 67933185

IUPAC2-[2-[1-[4-(1-aminoethoxy)phenyl]propan-2-yl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
SMILESCC(N)Oc1ccc(CC(C)N(CCc2ccccc2O)CC(O)COc2ccccc2)cc1
InChIInChI=1S/C28H36N2O4/c1-21(18-23-12-14-27(15-13-23)34-22(2)29)30(17-16-24-8-6-7-11-28(24)32)19-25(31)20-33-26-9-4-3-5-10-26/h3-15,21-22,25,31-32H,16-20,29H2,1-2H3
InChIKeyZFGXJRAXKDIGBW-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.99
Rot. Bonds13

About 2-[2-[1-[4-(1-aminoethoxy)phenyl]propan-2-yl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol

2-[2-[1-[4-(1-aminoethoxy)phenyl]propan-2-yl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol (PubChem CID 67933185) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[2-[1-[4-(1-aminoethoxy)phenyl]propan-2-yl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol.

Molecular Properties

Compound Name2-[2-[1-[4-(1-aminoethoxy)phenyl]propan-2-yl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
PubChem CID67933185
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name2-[2-[1-[4-(1-aminoethoxy)phenyl]propan-2-yl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
SMILESCC(N)Oc1ccc(CC(C)N(CCc2ccccc2O)CC(O)COc2ccccc2)cc1
InChIInChI=1S/C28H36N2O4/c1-21(18-23-12-14-27(15-13-23)34-22(2)29)30(17-16-24-8-6-7-11-28(24)32)19-25(31)20-33-26-9-4-3-5-10-26/h3-15,21-22,25,31-32H,16-20,29H2,1-2H3
InChIKeyZFGXJRAXKDIGBW-UHFFFAOYSA-N
XLogP3.99
TPSA88.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone
CID 19809079
4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid
CID 67905505
(2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol
CID 67933235
ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
CID 67933222
(2R)-1-[[(2R)-1-[4-[(2R)-2-aminopropyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
CID 70462176
(2R)-1-[(2-fluorophenyl)methyl-propan-2-ylamino]-3-phenoxypropan-2-ol
CID 93164345
ethyl 2-[4-[2-[[(2R)-2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67933283
ethyl 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67933285
ethyl 2-[4-[(2R)-2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67933290
4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide
CID 67933175
3-[2-[(2R)-2-[bis[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]-1,3-thiazol-5-yl]propanoic acid
CID 57149187
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93160592

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[4-(1-aminoethoxy)phenyl]propan-2-yl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol?
The IUPAC name of 2-[2-[1-[4-(1-aminoethoxy)phenyl]propan-2-yl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol (CID 67933185) is 2-[2-[1-[4-(1-aminoethoxy)phenyl]propan-2-yl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol.
What is the SMILES notation for 2-[2-[1-[4-(1-aminoethoxy)phenyl]propan-2-yl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol?
The canonical SMILES for 2-[2-[1-[4-(1-aminoethoxy)phenyl]propan-2-yl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol is CC(N)Oc1ccc(CC(C)N(CCc2ccccc2O)CC(O)COc2ccccc2)cc1.
What is the InChIKey of 2-[2-[1-[4-(1-aminoethoxy)phenyl]propan-2-yl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol?
The InChIKey is ZFGXJRAXKDIGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-21(18-23-12-14-27(15-13-23)34-22(2)29)30(17-16-24-8-6-7-11-28(24)32)19-25(31)20-33-26-9-4-3-5-10-26/h3-15,21-22,25,31-32H,16-20,29H2,1-2H3.
What are the key properties of 2-[2-[1-[4-(1-aminoethoxy)phenyl]propan-2-yl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol?
2-[2-[1-[4-(1-aminoethoxy)phenyl]propan-2-yl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol has a molecular weight of 464.61 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[4-(1-aminoethoxy)phenyl]propan-2-yl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol is sourced from PubChem (CID 67933185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).