(3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride

C12H20ClNO4 — CID 171219089

IUPAC(3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
SMILESCOc1cc(OC)c([C@@H](N)CCO)cc1OC.Cl
InChIInChI=1S/C12H19NO4.ClH/c1-15-10-7-12(17-3)11(16-2)6-8(10)9(13)4-5-14;/h6-7,9,14H,4-5,13H2,1-3H3;1H/t9-;/m0./s1
InChIKeyOEBSUTVRUWVKPF-FVGYRXGTSA-N
MW277.75 g/mol
LogP1.52
Rot. Bonds6

About (3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride

(3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride (PubChem CID 171219089) has the molecular formula C12H20ClNO4 and a molecular weight of 277.75 g/mol. Its IUPAC name is (3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
PubChem CID171219089
Molecular FormulaC12H20ClNO4
Molecular Weight277.75 g/mol
Exact Mass277.11
IUPAC Name(3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
SMILESCOc1cc(OC)c([C@@H](N)CCO)cc1OC.Cl
InChIInChI=1S/C12H19NO4.ClH/c1-15-10-7-12(17-3)11(16-2)6-8(10)9(13)4-5-14;/h6-7,9,14H,4-5,13H2,1-3H3;1H/t9-;/m0./s1
InChIKeyOEBSUTVRUWVKPF-FVGYRXGTSA-N
XLogP1.52
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 171214010
(2R)-2-amino-2-(2,4,5-trimethoxyphenyl)ethanol
CID 42579772
(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)propan-1-ol
CID 171214375
4-amino-3-(2,4,5-trimethoxyphenyl)pentan-1-ol
CID 66092622
(4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171214742
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
(1R)-4,4,4-trifluoro-1-(2,4,5-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171199538
1-(2,4,5-trimethoxyphenyl)hex-5-en-1-amine
CID 104986654
3-[(1S)-1-amino-3-hydroxypropyl]-4-methoxyphenol
CID 55271938
2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid
CID 17389866
4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine
CID 115849727
(1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine
CID 66517496

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride (CID 171219089) is (3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride is COc1cc(OC)c([C@@H](N)CCO)cc1OC.Cl.
What is the InChIKey of (3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride?
The InChIKey is OEBSUTVRUWVKPF-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H19NO4.ClH/c1-15-10-7-12(17-3)11(16-2)6-8(10)9(13)4-5-14;/h6-7,9,14H,4-5,13H2,1-3H3;1H/t9-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride?
(3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride has a molecular weight of 277.75 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 171219089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).