4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride

C12H18ClNO2 — CID 171200767

IUPAC4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride
SMILESC=C(C)C[C@@H](N)c1ccc(O)cc1OC.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-8(2)6-11(13)10-5-4-9(14)7-12(10)15-3;/h4-5,7,11,14H,1,6,13H2,2-3H3;1H/t11-;/m1./s1
InChIKeyXKMRQYCDCITQAH-RFVHGSKJSA-N
MW243.73 g/mol
LogP2.79
Rot. Bonds4

About 4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride

4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride (PubChem CID 171200767) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride
PubChem CID171200767
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride
SMILESC=C(C)C[C@@H](N)c1ccc(O)cc1OC.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-8(2)6-11(13)10-5-4-9(14)7-12(10)15-3;/h4-5,7,11,14H,1,6,13H2,2-3H3;1H/t11-;/m1./s1
InChIKeyXKMRQYCDCITQAH-RFVHGSKJSA-N
XLogP2.79
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171220001
(1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171199552
4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
CID 171221972
3-[(1R)-1-amino-3-methylbut-3-enyl]-4-bromophenol;hydrochloride
CID 171203537
2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol
CID 171220210
4-[(1R)-1-amino-4-hydroxybutyl]-3-methoxyphenol
CID 171200778
4-[(1R)-1,4-diaminobutyl]-3-methoxyphenol
CID 171200731
(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171205383
4-[(1R)-1-amino-2-cyclopropylethyl]-3-methoxyphenol;hydrochloride
CID 171200749
(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-3-methylbut-3-en-1-amine
CID 171216475
2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride
CID 171222270

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride?
The IUPAC name of 4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride (CID 171200767) is 4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride is C=C(C)C[C@@H](N)c1ccc(O)cc1OC.Cl.
What is the InChIKey of 4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride?
The InChIKey is XKMRQYCDCITQAH-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-8(2)6-11(13)10-5-4-9(14)7-12(10)15-3;/h4-5,7,11,14H,1,6,13H2,2-3H3;1H/t11-;/m1./s1.
What are the key properties of 4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride?
4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride is sourced from PubChem (CID 171200767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).