(1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol

C15H25NO4 — CID 171160835

IUPAC(1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol
SMILESCOc1cc([C@@H](N)[C@@H](O)C(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C15H25NO4/c1-15(2,3)14(17)12(16)9-7-10(18-4)13(20-6)11(8-9)19-5/h7-8,12,14,17H,16H2,1-6H3/t12-,14-/m1/s1
InChIKeyPAXGMWASGFUAIJ-TZMCWYRMSA-N
MW283.37 g/mol
LogP2.12
Rot. Bonds5

About (1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol

(1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol (PubChem CID 171160835) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is (1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol
PubChem CID171160835
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name(1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol
SMILESCOc1cc([C@@H](N)[C@@H](O)C(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C15H25NO4/c1-15(2,3)14(17)12(16)9-7-10(18-4)13(20-6)11(8-9)19-5/h7-8,12,14,17H,16H2,1-6H3/t12-,14-/m1/s1
InChIKeyPAXGMWASGFUAIJ-TZMCWYRMSA-N
XLogP2.12
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171270141
(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171160857
(1R,2S)-1-amino-1-(4-methoxy-3-methylphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171265096
(1R,2S)-1-amino-4-methyl-1-(3,4,5-trimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171160832
(1R,2S)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride
CID 171160797
(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride
CID 171162228
2-amino-1-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 75069436
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
(1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine
CID 171312849
(1S,2R)-1-amino-1-(2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162425
(1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 66512237
(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 (1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol?
The IUPAC name of (1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol (CID 171160835) is (1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol is COc1cc([C@@H](N)[C@@H](O)C(C)(C)C)cc(OC)c1OC.
What is the InChIKey of (1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol?
The InChIKey is PAXGMWASGFUAIJ-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H25NO4/c1-15(2,3)14(17)12(16)9-7-10(18-4)13(20-6)11(8-9)19-5/h7-8,12,14,17H,16H2,1-6H3/t12-,14-/m1/s1.
What are the key properties of (1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol?
(1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol has a molecular weight of 283.37 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol is sourced from PubChem (CID 171160835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).