4-[3-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-1-(4-hydroxyphenyl)propyl]phenol

C31H33NO4 — CID 70144842

IUPAC4-[3-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-1-(4-hydroxyphenyl)propyl]phenol
SMILESOc1ccc(C(CCN(Cc2ccccc2)CC(O)COc2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C31H33NO4/c33-27-15-11-25(12-16-27)31(26-13-17-28(34)18-14-26)19-20-32(21-24-7-3-1-4-8-24)22-29(35)23-36-30-9-5-2-6-10-30/h1-18,29,31,33-35H,19-23H2
InChIKeyWDKVJSHJDPMMIJ-UHFFFAOYSA-N
MW483.61 g/mol
LogP5.56
Rot. Bonds12

About 4-[3-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-1-(4-hydroxyphenyl)propyl]phenol

4-[3-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-1-(4-hydroxyphenyl)propyl]phenol (PubChem CID 70144842) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is 4-[3-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-1-(4-hydroxyphenyl)propyl]phenol.

Molecular Properties

Compound Name4-[3-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-1-(4-hydroxyphenyl)propyl]phenol
PubChem CID70144842
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Name4-[3-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-1-(4-hydroxyphenyl)propyl]phenol
SMILESOc1ccc(C(CCN(Cc2ccccc2)CC(O)COc2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C31H33NO4/c33-27-15-11-25(12-16-27)31(26-13-17-28(34)18-14-26)19-20-32(21-24-7-3-1-4-8-24)22-29(35)23-36-30-9-5-2-6-10-30/h1-18,29,31,33-35H,19-23H2
InChIKeyWDKVJSHJDPMMIJ-UHFFFAOYSA-N
XLogP5.56
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93163124
1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
CID 4019354
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93160592
1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717288
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
(2R)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93164801
(2S)-1-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-3-phenoxypropan-2-ol
CID 93160726
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol
CID 67905868
1-[benzyl-[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 132585804
1-(dibenzylamino)-3-(3-methylphenoxy)propan-2-ol
CID 2916434

Frequently Asked Questions

What is the IUPAC name of 4-[3-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-1-(4-hydroxyphenyl)propyl]phenol?
The IUPAC name of 4-[3-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-1-(4-hydroxyphenyl)propyl]phenol (CID 70144842) is 4-[3-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-1-(4-hydroxyphenyl)propyl]phenol.
What is the SMILES notation for 4-[3-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-1-(4-hydroxyphenyl)propyl]phenol?
The canonical SMILES for 4-[3-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-1-(4-hydroxyphenyl)propyl]phenol is Oc1ccc(C(CCN(Cc2ccccc2)CC(O)COc2ccccc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[3-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-1-(4-hydroxyphenyl)propyl]phenol?
The InChIKey is WDKVJSHJDPMMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4/c33-27-15-11-25(12-16-27)31(26-13-17-28(34)18-14-26)19-20-32(21-24-7-3-1-4-8-24)22-29(35)23-36-30-9-5-2-6-10-30/h1-18,29,31,33-35H,19-23H2.
What are the key properties of 4-[3-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-1-(4-hydroxyphenyl)propyl]phenol?
4-[3-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-1-(4-hydroxyphenyl)propyl]phenol has a molecular weight of 483.61 g/mol, XLogP of 5.56, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-1-(4-hydroxyphenyl)propyl]phenol is sourced from PubChem (CID 70144842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).