2-(aminomethyl)-6-chloro-3,5-dimethoxy-4-methylphenol

C10H14ClNO3 — CID 12652196

IUPAC2-(aminomethyl)-6-chloro-3,5-dimethoxy-4-methylphenol
SMILESCOc1c(C)c(OC)c(CN)c(O)c1Cl
InChIInChI=1S/C10H14ClNO3/c1-5-9(14-2)6(4-12)8(13)7(11)10(5)15-3/h13H,4,12H2,1-3H3
InChIKeySFXGBIQDJOBHRY-UHFFFAOYSA-N
MW231.68 g/mol
LogP1.83
Rot. Bonds3

About 2-(aminomethyl)-6-chloro-3,5-dimethoxy-4-methylphenol

2-(aminomethyl)-6-chloro-3,5-dimethoxy-4-methylphenol (PubChem CID 12652196) has the molecular formula C10H14ClNO3 and a molecular weight of 231.68 g/mol. Its IUPAC name is 2-(aminomethyl)-6-chloro-3,5-dimethoxy-4-methylphenol.

Molecular Properties

Compound Name2-(aminomethyl)-6-chloro-3,5-dimethoxy-4-methylphenol
PubChem CID12652196
Molecular FormulaC10H14ClNO3
Molecular Weight231.68 g/mol
Exact Mass231.07
IUPAC Name2-(aminomethyl)-6-chloro-3,5-dimethoxy-4-methylphenol
SMILESCOc1c(C)c(OC)c(CN)c(O)c1Cl
InChIInChI=1S/C10H14ClNO3/c1-5-9(14-2)6(4-12)8(13)7(11)10(5)15-3/h13H,4,12H2,1-3H3
InChIKeySFXGBIQDJOBHRY-UHFFFAOYSA-N
XLogP1.83
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-chloro-3,5-dimethoxy-4-methylphenol?
The IUPAC name of 2-(aminomethyl)-6-chloro-3,5-dimethoxy-4-methylphenol (CID 12652196) is 2-(aminomethyl)-6-chloro-3,5-dimethoxy-4-methylphenol.
What is the SMILES notation for 2-(aminomethyl)-6-chloro-3,5-dimethoxy-4-methylphenol?
The canonical SMILES for 2-(aminomethyl)-6-chloro-3,5-dimethoxy-4-methylphenol is COc1c(C)c(OC)c(CN)c(O)c1Cl.
What is the InChIKey of 2-(aminomethyl)-6-chloro-3,5-dimethoxy-4-methylphenol?
The InChIKey is SFXGBIQDJOBHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3/c1-5-9(14-2)6(4-12)8(13)7(11)10(5)15-3/h13H,4,12H2,1-3H3.
What are the key properties of 2-(aminomethyl)-6-chloro-3,5-dimethoxy-4-methylphenol?
2-(aminomethyl)-6-chloro-3,5-dimethoxy-4-methylphenol has a molecular weight of 231.68 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-chloro-3,5-dimethoxy-4-methylphenol is sourced from PubChem (CID 12652196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).