4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride

C13H20ClNO3 — CID 171221972

IUPAC4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
SMILESC=C(C)C[C@H](N)c1c(OC)cc(O)cc1OC.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-8(2)5-10(14)13-11(16-3)6-9(15)7-12(13)17-4;/h6-7,10,15H,1,5,14H2,2-4H3;1H/t10-;/m0./s1
InChIKeyAWFZECBVZQYGGU-PPHPATTJSA-N
MW273.76 g/mol
LogP2.80
Rot. Bonds5

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

4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride (PubChem CID 171221972) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
PubChem CID171221972
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
SMILESC=C(C)C[C@H](N)c1c(OC)cc(O)cc1OC.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-8(2)5-10(14)13-11(16-3)6-9(15)7-12(13)17-4;/h6-7,10,15H,1,5,14H2,2-4H3;1H/t10-;/m0./s1
InChIKeyAWFZECBVZQYGGU-PPHPATTJSA-N
XLogP2.80
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride
CID 171220305
4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride
CID 171200767
4-[(1S)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171202373
4-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171202404
(1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171199552
4-[(1S)-1-aminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171221934
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-methoxyphenol
CID 171257550
(1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine
CID 171232576
(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171220001
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171206582
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171221953
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171202401

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride (CID 171221972) is 4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride is C=C(C)C[C@H](N)c1c(OC)cc(O)cc1OC.Cl.
What is the InChIKey of 4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride?
The InChIKey is AWFZECBVZQYGGU-PPHPATTJSA-N. The full InChI is InChI=1S/C13H19NO3.ClH/c1-8(2)5-10(14)13-11(16-3)6-9(15)7-12(13)17-4;/h6-7,10,15H,1,5,14H2,2-4H3;1H/t10-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride?
4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride has a molecular weight of 273.76 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 171221972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).