2-(aminomethyl)-4-butylphenol;hydrochloride

C11H18ClNO — CID 21430764

IUPAC2-(aminomethyl)-4-butylphenol;hydrochloride
SMILESCCCCc1ccc(O)c(CN)c1.Cl
InChIInChI=1S/C11H17NO.ClH/c1-2-3-4-9-5-6-11(13)10(7-9)8-12;/h5-7,13H,2-4,8,12H2,1H3;1H
InChIKeyDSLZQXDOTVWFPT-UHFFFAOYSA-N
MW215.72 g/mol
LogP2.62
Rot. Bonds4

About 2-(aminomethyl)-4-butylphenol;hydrochloride

2-(aminomethyl)-4-butylphenol;hydrochloride (PubChem CID 21430764) has the molecular formula C11H18ClNO and a molecular weight of 215.72 g/mol. Its IUPAC name is 2-(aminomethyl)-4-butylphenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-4-butylphenol;hydrochloride
PubChem CID21430764
Molecular FormulaC11H18ClNO
Molecular Weight215.72 g/mol
Exact Mass215.11
IUPAC Name2-(aminomethyl)-4-butylphenol;hydrochloride
SMILESCCCCc1ccc(O)c(CN)c1.Cl
InChIInChI=1S/C11H17NO.ClH/c1-2-3-4-9-5-6-11(13)10(7-9)8-12;/h5-7,13H,2-4,8,12H2,1H3;1H
InChIKeyDSLZQXDOTVWFPT-UHFFFAOYSA-N
XLogP2.62
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.72
LogP ≤ 52.62
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-butylphenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-4-butylphenol;hydrochloride (CID 21430764) is 2-(aminomethyl)-4-butylphenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-4-butylphenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-4-butylphenol;hydrochloride is CCCCc1ccc(O)c(CN)c1.Cl.
What is the InChIKey of 2-(aminomethyl)-4-butylphenol;hydrochloride?
The InChIKey is DSLZQXDOTVWFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO.ClH/c1-2-3-4-9-5-6-11(13)10(7-9)8-12;/h5-7,13H,2-4,8,12H2,1H3;1H.
What are the key properties of 2-(aminomethyl)-4-butylphenol;hydrochloride?
2-(aminomethyl)-4-butylphenol;hydrochloride has a molecular weight of 215.72 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-butylphenol;hydrochloride is sourced from PubChem (CID 21430764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).