4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol

C21H29NO7 — CID 110182737

IUPAC4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol
SMILESCOc1cc(OCC(O)CNC(C)C(O)c2ccc(O)cc2)cc(OC)c1OC
InChIInChI=1S/C21H29NO7/c1-13(20(25)14-5-7-15(23)8-6-14)22-11-16(24)12-29-17-9-18(26-2)21(28-4)19(10-17)27-3/h5-10,13,16,20,22-25H,11-12H2,1-4H3
InChIKeyBYKTYVPPDKIZHU-UHFFFAOYSA-N
MW407.46 g/mol
LogP1.87
Rot. Bonds11

About 4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol

4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol (PubChem CID 110182737) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol
PubChem CID110182737
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol
SMILESCOc1cc(OCC(O)CNC(C)C(O)c2ccc(O)cc2)cc(OC)c1OC
InChIInChI=1S/C21H29NO7/c1-13(20(25)14-5-7-15(23)8-6-14)22-11-16(24)12-29-17-9-18(26-2)21(28-4)19(10-17)27-3/h5-10,13,16,20,22-25H,11-12H2,1-4H3
InChIKeyBYKTYVPPDKIZHU-UHFFFAOYSA-N
XLogP1.87
TPSA109.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol with MolForge

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Related Compounds

4-[(1S,2S)-1-hydroxy-2-[[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]amino]propyl]phenol
CID 7872772
4-[(1S,2R)-1-hydroxy-2-[[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]amino]propyl]phenol
CID 2537566
1-[3-[(2R)-2-hydroxy-3-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propoxy]phenyl]ethanone
CID 129377503
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-(cyclopentylamino)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 110181265
1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one
CID 110174775
[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride
CID 110184547
4-[1-hydroxy-2-[3-(2-methoxyphenyl)propylamino]propyl]phenol
CID 110185141
4-[2-hydroxy-3-[1-(3-methoxyphenoxy)propan-2-ylamino]propoxy]phenol
CID 70552130
4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol
CID 164517017
4-[(1R)-1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol chloride
CID 45114085
1-(3,5-dimethylphenoxy)-3-(3-methylbutan-2-ylamino)propan-2-ol
CID 60632289

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol?
The IUPAC name of 4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol (CID 110182737) is 4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol.
What is the SMILES notation for 4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol?
The canonical SMILES for 4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol is COc1cc(OCC(O)CNC(C)C(O)c2ccc(O)cc2)cc(OC)c1OC.
What is the InChIKey of 4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol?
The InChIKey is BYKTYVPPDKIZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO7/c1-13(20(25)14-5-7-15(23)8-6-14)22-11-16(24)12-29-17-9-18(26-2)21(28-4)19(10-17)27-3/h5-10,13,16,20,22-25H,11-12H2,1-4H3.
What are the key properties of 4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol?
4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol has a molecular weight of 407.46 g/mol, XLogP of 1.87, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol is sourced from PubChem (CID 110182737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).