4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride

C12H17BrClNO2 — CID 171206582

IUPAC4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride
SMILESC=C(C)C[C@@H](N)c1cc(Br)c(O)c(OC)c1.Cl
InChIInChI=1S/C12H16BrNO2.ClH/c1-7(2)4-10(14)8-5-9(13)12(15)11(6-8)16-3;/h5-6,10,15H,1,4,14H2,2-3H3;1H/t10-;/m1./s1
InChIKeyXDLSAXUOKYLQBL-HNCPQSOCSA-N
MW322.63 g/mol
LogP3.55
Rot. Bonds4

About 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride

4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride (PubChem CID 171206582) has the molecular formula C12H17BrClNO2 and a molecular weight of 322.63 g/mol. Its IUPAC name is 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride
PubChem CID171206582
Molecular FormulaC12H17BrClNO2
Molecular Weight322.63 g/mol
Exact Mass321.01
IUPAC Name4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride
SMILESC=C(C)C[C@@H](N)c1cc(Br)c(O)c(OC)c1.Cl
InChIInChI=1S/C12H16BrNO2.ClH/c1-7(2)4-10(14)8-5-9(13)12(15)11(6-8)16-3;/h5-6,10,15H,1,4,14H2,2-3H3;1H/t10-;/m1./s1
InChIKeyXDLSAXUOKYLQBL-HNCPQSOCSA-N
XLogP3.55
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.63
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol
CID 171235009
4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171226160
4-[(1S)-1-amino-3-hydroxypropyl]-2-bromo-6-methoxyphenol
CID 171226166
4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171226138
2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol
CID 171226118
4-[(1S)-1-aminopent-4-enyl]-2-bromo-6-methoxyphenol
CID 171226153
4-[(1R)-1-aminopent-4-enyl]-2-bromo-6-methoxyphenol
CID 171206579
4-[(1R)-1-aminohexyl]-2-bromo-6-methoxyphenol
CID 171206557
2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171291164
4-(1-amino-2,2-difluoroethyl)-2-bromo-6-methoxyphenol
CID 130062366
(1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 171225050
4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride
CID 171205077

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride?
The IUPAC name of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride (CID 171206582) is 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride is C=C(C)C[C@@H](N)c1cc(Br)c(O)c(OC)c1.Cl.
What is the InChIKey of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride?
The InChIKey is XDLSAXUOKYLQBL-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H16BrNO2.ClH/c1-7(2)4-10(14)8-5-9(13)12(15)11(6-8)16-3;/h5-6,10,15H,1,4,14H2,2-3H3;1H/t10-;/m1./s1.
What are the key properties of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride?
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride has a molecular weight of 322.63 g/mol, XLogP of 3.55, 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]-2-bromo-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171206582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).