2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol

C14H23NO4 — CID 171268775

IUPAC2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c([C@H](N)[C@H](O)C(C)(C)C)c(OC)c1
InChIInChI=1S/C14H23NO4/c1-14(2,3)13(17)12(15)11-9(16)6-8(18-4)7-10(11)19-5/h6-7,12-13,16-17H,15H2,1-5H3/t12-,13-/m0/s1
InChIKeyVQCXAXSUFZJYOH-STQMWFEESA-N
MW269.34 g/mol
LogP1.82
Rot. Bonds4

About 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol

2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol (PubChem CID 171268775) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol
PubChem CID171268775
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c([C@H](N)[C@H](O)C(C)(C)C)c(OC)c1
InChIInChI=1S/C14H23NO4/c1-14(2,3)13(17)12(15)11-9(16)6-8(18-4)7-10(11)19-5/h6-7,12-13,16-17H,15H2,1-5H3/t12-,13-/m0/s1
InChIKeyVQCXAXSUFZJYOH-STQMWFEESA-N
XLogP1.82
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171242035
2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171263091
2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171313729
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol
CID 171248766
2-[(1R)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171226643
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol
CID 171312435
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol
CID 171263112
(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171160857
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
(2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid
CID 66513076
2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207071
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171261410

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol (CID 171268775) is 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol is COc1cc(O)c([C@H](N)[C@H](O)C(C)(C)C)c(OC)c1.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol?
The InChIKey is VQCXAXSUFZJYOH-STQMWFEESA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)13(17)12(15)11-9(16)6-8(18-4)7-10(11)19-5/h6-7,12-13,16-17H,15H2,1-5H3/t12-,13-/m0/s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol?
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol has a molecular weight of 269.34 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol is sourced from PubChem (CID 171268775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).