4-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-[5-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol

C38H48N2O4 — CID 58895709

IUPAC4-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-[5-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
SMILESCOc1cc(CN[C@@H](c2ccccc2)C(C)(C)C)cc(-c2cc(CN[C@@H](c3ccccc3)C(C)(C)C)cc(OC)c2O)c1O
InChIInChI=1S/C38H48N2O4/c1-37(2,3)35(27-15-11-9-12-16-27)39-23-25-19-29(33(41)31(21-25)43-7)30-20-26(22-32(44-8)34(30)42)24-40-36(38(4,5)6)28-17-13-10-14-18-28/h9-22,35-36,39-42H,23-24H2,1-8H3/t35-,36-/m0/s1
InChIKeyZRCBLYDHLHFZNO-ZPGRZCPFSA-N
MW596.81 g/mol
LogP8.54
Rot. Bonds11

About 4-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-[5-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol

4-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-[5-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol (PubChem CID 58895709) has the molecular formula C38H48N2O4 and a molecular weight of 596.81 g/mol. Its IUPAC name is 4-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-[5-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-[5-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
PubChem CID58895709
Molecular FormulaC38H48N2O4
Molecular Weight596.81 g/mol
Exact Mass596.36
IUPAC Name4-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-[5-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
SMILESCOc1cc(CN[C@@H](c2ccccc2)C(C)(C)C)cc(-c2cc(CN[C@@H](c3ccccc3)C(C)(C)C)cc(OC)c2O)c1O
InChIInChI=1S/C38H48N2O4/c1-37(2,3)35(27-15-11-9-12-16-27)39-23-25-19-29(33(41)31(21-25)43-7)30-20-26(22-32(44-8)34(30)42)24-40-36(38(4,5)6)28-17-13-10-14-18-28/h9-22,35-36,39-42H,23-24H2,1-8H3/t35-,36-/m0/s1
InChIKeyZRCBLYDHLHFZNO-ZPGRZCPFSA-N
XLogP8.54
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 58.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-[5-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol with MolForge

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Related Compounds

2,6-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenol
CID 7154257
1-(4-fluorophenyl)-2,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine
CID 119127152
1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea
CID 55769817
2,2-dimethyl-N-[(3-methylphenyl)methyl]-1-phenylpropan-1-amine
CID 43433325
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-1-phenylpropan-1-amine
CID 43433338
2-[[(2,2-dimethyl-1-phenylpropyl)amino]methyl]-6-fluorophenol
CID 115951224
2-methoxy-4-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol
CID 43225616
2,2,2-trifluoro-N-[(2-methoxyphenyl)methyl]-1-phenylethanamine
CID 61227088
(1R)-2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-1-phenylethanamine
CID 134943527
(1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine
CID 7390001
2,6-dimethoxy-4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]phenol
CID 28644929
2,6-dimethoxy-4-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 43182777

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-[5-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol?
The IUPAC name of 4-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-[5-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol (CID 58895709) is 4-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-[5-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol.
What is the SMILES notation for 4-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-[5-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol?
The canonical SMILES for 4-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-[5-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol is COc1cc(CN[C@@H](c2ccccc2)C(C)(C)C)cc(-c2cc(CN[C@@H](c3ccccc3)C(C)(C)C)cc(OC)c2O)c1O.
What is the InChIKey of 4-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-[5-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol?
The InChIKey is ZRCBLYDHLHFZNO-ZPGRZCPFSA-N. The full InChI is InChI=1S/C38H48N2O4/c1-37(2,3)35(27-15-11-9-12-16-27)39-23-25-19-29(33(41)31(21-25)43-7)30-20-26(22-32(44-8)34(30)42)24-40-36(38(4,5)6)28-17-13-10-14-18-28/h9-22,35-36,39-42H,23-24H2,1-8H3/t35-,36-/m0/s1.
What are the key properties of 4-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-[5-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol?
4-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-[5-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol has a molecular weight of 596.81 g/mol, XLogP of 8.54, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-[5-[[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]methyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol is sourced from PubChem (CID 58895709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).