2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride

C12H18ClNO3 — CID 171207086

IUPAC2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
SMILESC=CC[C@@H](N)c1c(O)cc(OC)cc1OC.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-4-5-9(13)12-10(14)6-8(15-2)7-11(12)16-3;/h4,6-7,9,14H,1,5,13H2,2-3H3;1H/t9-;/m1./s1
InChIKeyXVZCQCFMQHHWFO-SBSPUUFOSA-N
MW259.73 g/mol
LogP2.41
Rot. Bonds5

About 2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride

2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride (PubChem CID 171207086) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
PubChem CID171207086
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
SMILESC=CC[C@@H](N)c1c(O)cc(OC)cc1OC.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-4-5-9(13)12-10(14)6-8(15-2)7-11(12)16-3;/h4,6-7,9,14H,1,5,13H2,2-3H3;1H/t9-;/m1./s1
InChIKeyXVZCQCFMQHHWFO-SBSPUUFOSA-N
XLogP2.41
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207100
2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride
CID 171235923
methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248754
2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171313729
2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226703
2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226651
2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171226671
2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171242035
(1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171220704

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride (CID 171207086) is 2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride is C=CC[C@@H](N)c1c(O)cc(OC)cc1OC.Cl.
What is the InChIKey of 2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride?
The InChIKey is XVZCQCFMQHHWFO-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-4-5-9(13)12-10(14)6-8(15-2)7-11(12)16-3;/h4,6-7,9,14H,1,5,13H2,2-3H3;1H/t9-;/m1./s1.
What are the key properties of 2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride?
2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 171207086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).