2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride

C12H20ClNO4 — CID 171226703

IUPAC2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)c([C@@H](N)CCCO)c(OC)c1.Cl
InChIInChI=1S/C12H19NO4.ClH/c1-16-8-6-10(15)12(11(7-8)17-2)9(13)4-3-5-14;/h6-7,9,14-15H,3-5,13H2,1-2H3;1H/t9-;/m0./s1
InChIKeyMSXJJYJGKDLCBH-FVGYRXGTSA-N
MW277.75 g/mol
LogP1.60
Rot. Bonds6

About 2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride

2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride (PubChem CID 171226703) has the molecular formula C12H20ClNO4 and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride
PubChem CID171226703
Molecular FormulaC12H20ClNO4
Molecular Weight277.75 g/mol
Exact Mass277.11
IUPAC Name2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)c([C@@H](N)CCCO)c(OC)c1.Cl
InChIInChI=1S/C12H19NO4.ClH/c1-16-8-6-10(15)12(11(7-8)17-2)9(13)4-3-5-14;/h6-7,9,14-15H,3-5,13H2,1-2H3;1H/t9-;/m0./s1
InChIKeyMSXJJYJGKDLCBH-FVGYRXGTSA-N
XLogP1.60
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 51.60
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

(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butan-1-ol
CID 171201068
2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226651
2-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207100
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207071
2-[(1R)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171226643
2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171226671
2-[(1R)-1-amino-4-hydroxybutyl]-3-methoxyphenol;hydrochloride
CID 171216328
2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171313729
2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207086
methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248754
(1R)-1-(2,4,6-trimethoxyphenyl)pentan-1-amine;hydrochloride
CID 171201038

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride (CID 171226703) is 2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride is COc1cc(O)c([C@@H](N)CCCO)c(OC)c1.Cl.
What is the InChIKey of 2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride?
The InChIKey is MSXJJYJGKDLCBH-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H19NO4.ClH/c1-16-8-6-10(15)12(11(7-8)17-2)9(13)4-3-5-14;/h6-7,9,14-15H,3-5,13H2,1-2H3;1H/t9-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride?
2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride has a molecular weight of 277.75 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 171226703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).