4-[(1R,2R)-2-amino-4-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutyl]phenol

C19H25NO4 — CID 67673264

IUPAC4-[(1R,2R)-2-amino-4-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutyl]phenol
SMILESCOc1ccc(CC(C)[C@@H](N)[C@H](O)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C19H25NO4/c1-12(10-13-4-9-16(23-2)17(11-13)24-3)18(20)19(22)14-5-7-15(21)8-6-14/h4-9,11-12,18-19,21-22H,10,20H2,1-3H3/t12?,18-,19-/m1/s1
InChIKeyNTPYYUDCACPUAV-GRNPUFSPSA-N
MW331.41 g/mol
LogP2.65
Rot. Bonds7

About 4-[(1R,2R)-2-amino-4-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutyl]phenol

4-[(1R,2R)-2-amino-4-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutyl]phenol (PubChem CID 67673264) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 4-[(1R,2R)-2-amino-4-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutyl]phenol.

Molecular Properties

Compound Name4-[(1R,2R)-2-amino-4-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutyl]phenol
PubChem CID67673264
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name4-[(1R,2R)-2-amino-4-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutyl]phenol
SMILESCOc1ccc(CC(C)[C@@H](N)[C@H](O)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C19H25NO4/c1-12(10-13-4-9-16(23-2)17(11-13)24-3)18(20)19(22)14-5-7-15(21)8-6-14/h4-9,11-12,18-19,21-22H,10,20H2,1-3H3/t12?,18-,19-/m1/s1
InChIKeyNTPYYUDCACPUAV-GRNPUFSPSA-N
XLogP2.65
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(3-methylphenyl)butan-1-ol
CID 67673110
(1R,2R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(2-methoxyphenyl)-3-methylbutan-1-ol
CID 67673862
4-[(1R,2R)-2-amino-1-hydroxy-3-methyl-4-phenylbutyl]phenol
CID 67671979
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 11725068
methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate
CID 66289003
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-ol
CID 63018781
4-[3-(3,4-dimethoxyphenyl)butyl]phenol
CID 91095418
(1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol
CID 102056207
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine
CID 61079391
3-[(3,4-dimethoxyphenyl)methyl]pentan-2-ol
CID 79422765

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-amino-4-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutyl]phenol?
The IUPAC name of 4-[(1R,2R)-2-amino-4-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutyl]phenol (CID 67673264) is 4-[(1R,2R)-2-amino-4-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutyl]phenol.
What is the SMILES notation for 4-[(1R,2R)-2-amino-4-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutyl]phenol?
The canonical SMILES for 4-[(1R,2R)-2-amino-4-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutyl]phenol is COc1ccc(CC(C)[C@@H](N)[C@H](O)c2ccc(O)cc2)cc1OC.
What is the InChIKey of 4-[(1R,2R)-2-amino-4-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutyl]phenol?
The InChIKey is NTPYYUDCACPUAV-GRNPUFSPSA-N. The full InChI is InChI=1S/C19H25NO4/c1-12(10-13-4-9-16(23-2)17(11-13)24-3)18(20)19(22)14-5-7-15(21)8-6-14/h4-9,11-12,18-19,21-22H,10,20H2,1-3H3/t12?,18-,19-/m1/s1.
What are the key properties of 4-[(1R,2R)-2-amino-4-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutyl]phenol?
4-[(1R,2R)-2-amino-4-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutyl]phenol has a molecular weight of 331.41 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-amino-4-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutyl]phenol is sourced from PubChem (CID 67673264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).