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

C12H16ClNO2 — CID 171257550

IUPAC2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-methoxyphenol
SMILESC=C(C)C[C@@H](N)c1c(OC)ccc(Cl)c1O
InChIInChI=1S/C12H16ClNO2/c1-7(2)6-9(14)11-10(16-3)5-4-8(13)12(11)15/h4-5,9,15H,1,6,14H2,2-3H3/t9-/m1/s1
InChIKeyZGLMWQDOGVKDLZ-SECBINFHSA-N
MW241.72 g/mol
LogP3.02
Rot. Bonds4

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

2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-methoxyphenol (PubChem CID 171257550) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-methoxyphenol.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-methoxyphenol
PubChem CID171257550
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-methoxyphenol
SMILESC=C(C)C[C@@H](N)c1c(OC)ccc(Cl)c1O
InChIInChI=1S/C12H16ClNO2/c1-7(2)6-9(14)11-10(16-3)5-4-8(13)12(11)15/h4-5,9,15H,1,6,14H2,2-3H3/t9-/m1/s1
InChIKeyZGLMWQDOGVKDLZ-SECBINFHSA-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': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-aminopropyl]-6-chloro-3-methoxyphenol
CID 131188057
2-[(1R)-1-aminopropyl]-6-chloro-3-methoxyphenol;hydrochloride
CID 171257502
2-[(1R)-1-amino-3-hydroxypropyl]-6-chloro-3-methoxyphenol
CID 171257518
2-[(1S)-1-aminoethyl]-6-chloro-3-methoxyphenol
CID 130804121
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol
CID 171235009
(1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine
CID 171232576
4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
CID 171221972
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine
CID 171230255
2-[(1S)-1,2-diaminoethyl]-3,6-dimethoxyphenol
CID 66516800
(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine
CID 131465907
(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171220001
4-[(1S)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride
CID 171220305

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-methoxyphenol?
The IUPAC name of 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-methoxyphenol (CID 171257550) is 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-methoxyphenol.
What is the SMILES notation for 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-methoxyphenol?
The canonical SMILES for 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-methoxyphenol is C=C(C)C[C@@H](N)c1c(OC)ccc(Cl)c1O.
What is the InChIKey of 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-methoxyphenol?
The InChIKey is ZGLMWQDOGVKDLZ-SECBINFHSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-7(2)6-9(14)11-10(16-3)5-4-8(13)12(11)15/h4-5,9,15H,1,6,14H2,2-3H3/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-methoxyphenol?
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-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 2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-methoxyphenol is sourced from PubChem (CID 171257550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).