4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol

C12H16ClNO2 — CID 171235009

IUPAC4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol
SMILESC=C(C)C[C@H](N)c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C12H16ClNO2/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/t10-/m0/s1
InChIKeyIQNCCQCLFLXIIT-JTQLQIEISA-N
MW241.72 g/mol
LogP3.02
Rot. Bonds4

About 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol

4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol (PubChem CID 171235009) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol.

Molecular Properties

Compound Name4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol
PubChem CID171235009
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol
SMILESC=C(C)C[C@H](N)c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C12H16ClNO2/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/t10-/m0/s1
InChIKeyIQNCCQCLFLXIIT-JTQLQIEISA-N
XLogP3.02
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.02
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-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171206582
2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride
CID 171215335
4-[(1S)-1-amino-2-cyclopropylethyl]-2-chloro-6-methoxyphenol
CID 171234989
4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171235008
4-[(1R)-1-amino-2-methylbutyl]-2-chloro-6-methoxyphenol
CID 171215377
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-methoxyphenol
CID 171257550
(1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 171225050
(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine
CID 130817353
4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171251487
4-[(1S)-1-amino-2,2-dimethylpropyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171244763
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol
CID 171199776
methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride
CID 171215382

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol?
The IUPAC name of 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol (CID 171235009) is 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol.
What is the SMILES notation for 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol?
The canonical SMILES for 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol is C=C(C)C[C@H](N)c1cc(Cl)c(O)c(OC)c1.
What is the InChIKey of 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol?
The InChIKey is IQNCCQCLFLXIIT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16ClNO2/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/t10-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol?
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol has a molecular weight of 241.72 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol is sourced from PubChem (CID 171235009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).