2-[3-[[2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]amino]-3-methylbutyl]phenol

C26H31NO3 — CID 70565766

IUPAC2-[3-[[2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]amino]-3-methylbutyl]phenol
SMILESCC(C)(CCc1ccccc1O)NC(CO)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H31NO3/c1-26(2,17-16-22-10-6-7-11-25(22)29)27-24(18-28)21-12-14-23(15-13-21)30-19-20-8-4-3-5-9-20/h3-15,24,27-29H,16-19H2,1-2H3
InChIKeyIOKBDTCNOIFDAG-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.01
Rot. Bonds10

About 2-[3-[[2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]amino]-3-methylbutyl]phenol

2-[3-[[2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]amino]-3-methylbutyl]phenol (PubChem CID 70565766) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[3-[[2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]amino]-3-methylbutyl]phenol.

Molecular Properties

Compound Name2-[3-[[2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]amino]-3-methylbutyl]phenol
PubChem CID70565766
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name2-[3-[[2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]amino]-3-methylbutyl]phenol
SMILESCC(C)(CCc1ccccc1O)NC(CO)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H31NO3/c1-26(2,17-16-22-10-6-7-11-25(22)29)27-24(18-28)21-12-14-23(15-13-21)30-19-20-8-4-3-5-9-20/h3-15,24,27-29H,16-19H2,1-2H3
InChIKeyIOKBDTCNOIFDAG-UHFFFAOYSA-N
XLogP5.01
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-phenylmethoxyphenoxy)ethyl]phenol
CID 71616730
N,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide
CID 10554747
(1R)-1-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 71416199
3-(dimethylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propan-1-ol
CID 83932925
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
(1S)-2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243441
2-[(tert-butylamino)methyl]-5-phenylmethoxyphenol
CID 59768381
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
1-(4,4-dimethylpentan-2-yl)-4-phenylmethoxybenzene
CID 23566423
(3R)-4-hydroxy-3-(4-phenylmethoxyphenyl)butanenitrile
CID 142968538
1-(4-phenylmethoxyphenyl)-N-propan-2-ylethane-1,2-diamine
CID 62066972
(3R)-3-amino-2,2-difluoro-3-(4-phenylmethoxyphenyl)propan-1-ol
CID 171243439

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]amino]-3-methylbutyl]phenol?
The IUPAC name of 2-[3-[[2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]amino]-3-methylbutyl]phenol (CID 70565766) is 2-[3-[[2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]amino]-3-methylbutyl]phenol.
What is the SMILES notation for 2-[3-[[2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]amino]-3-methylbutyl]phenol?
The canonical SMILES for 2-[3-[[2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]amino]-3-methylbutyl]phenol is CC(C)(CCc1ccccc1O)NC(CO)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[3-[[2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]amino]-3-methylbutyl]phenol?
The InChIKey is IOKBDTCNOIFDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-26(2,17-16-22-10-6-7-11-25(22)29)27-24(18-28)21-12-14-23(15-13-21)30-19-20-8-4-3-5-9-20/h3-15,24,27-29H,16-19H2,1-2H3.
What are the key properties of 2-[3-[[2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]amino]-3-methylbutyl]phenol?
2-[3-[[2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]amino]-3-methylbutyl]phenol has a molecular weight of 405.54 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]amino]-3-methylbutyl]phenol is sourced from PubChem (CID 70565766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).