2-(aminomethyl)-4-butyl-6-methylphenol;hydrochloride

C12H20ClNO — CID 45259760

IUPAC2-(aminomethyl)-4-butyl-6-methylphenol;hydrochloride
SMILESCCCCc1cc(C)c(O)c(CN)c1.Cl
InChIInChI=1S/C12H19NO.ClH/c1-3-4-5-10-6-9(2)12(14)11(7-10)8-13;/h6-7,14H,3-5,8,13H2,1-2H3;1H
InChIKeyUWAHMSYEKCXBPB-UHFFFAOYSA-N
MW229.75 g/mol
LogP2.92
Rot. Bonds4

About 2-(aminomethyl)-4-butyl-6-methylphenol;hydrochloride

2-(aminomethyl)-4-butyl-6-methylphenol;hydrochloride (PubChem CID 45259760) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is 2-(aminomethyl)-4-butyl-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-4-butyl-6-methylphenol;hydrochloride
PubChem CID45259760
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Name2-(aminomethyl)-4-butyl-6-methylphenol;hydrochloride
SMILESCCCCc1cc(C)c(O)c(CN)c1.Cl
InChIInChI=1S/C12H19NO.ClH/c1-3-4-5-10-6-9(2)12(14)11(7-10)8-13;/h6-7,14H,3-5,8,13H2,1-2H3;1H
InChIKeyUWAHMSYEKCXBPB-UHFFFAOYSA-N
XLogP2.92
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-4-butyl-6-methylphenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-4-butyl-6-methylphenol;hydrochloride (CID 45259760) is 2-(aminomethyl)-4-butyl-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-4-butyl-6-methylphenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-4-butyl-6-methylphenol;hydrochloride is CCCCc1cc(C)c(O)c(CN)c1.Cl.
What is the InChIKey of 2-(aminomethyl)-4-butyl-6-methylphenol;hydrochloride?
The InChIKey is UWAHMSYEKCXBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.ClH/c1-3-4-5-10-6-9(2)12(14)11(7-10)8-13;/h6-7,14H,3-5,8,13H2,1-2H3;1H.
What are the key properties of 2-(aminomethyl)-4-butyl-6-methylphenol;hydrochloride?
2-(aminomethyl)-4-butyl-6-methylphenol;hydrochloride has a molecular weight of 229.75 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-butyl-6-methylphenol;hydrochloride is sourced from PubChem (CID 45259760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).