1-(2-amino-4-methylphenyl)pentan-3-one;hydrochloride

C12H18ClNO — CID 68905541

IUPAC1-(2-amino-4-methylphenyl)pentan-3-one;hydrochloride
SMILESCCC(=O)CCc1ccc(C)cc1N.Cl
InChIInChI=1S/C12H17NO.ClH/c1-3-11(14)7-6-10-5-4-9(2)8-12(10)13;/h4-5,8H,3,6-7,13H2,1-2H3;1H
InChIKeyWHRKLNMCTNXCRN-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.91
Rot. Bonds4

About 1-(2-amino-4-methylphenyl)pentan-3-one;hydrochloride

1-(2-amino-4-methylphenyl)pentan-3-one;hydrochloride (PubChem CID 68905541) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 1-(2-amino-4-methylphenyl)pentan-3-one;hydrochloride.

Molecular Properties

Compound Name1-(2-amino-4-methylphenyl)pentan-3-one;hydrochloride
PubChem CID68905541
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name1-(2-amino-4-methylphenyl)pentan-3-one;hydrochloride
SMILESCCC(=O)CCc1ccc(C)cc1N.Cl
InChIInChI=1S/C12H17NO.ClH/c1-3-11(14)7-6-10-5-4-9(2)8-12(10)13;/h4-5,8H,3,6-7,13H2,1-2H3;1H
InChIKeyWHRKLNMCTNXCRN-UHFFFAOYSA-N
XLogP2.91
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylphenyl)pentan-3-one;hydrochloride?
The IUPAC name of 1-(2-amino-4-methylphenyl)pentan-3-one;hydrochloride (CID 68905541) is 1-(2-amino-4-methylphenyl)pentan-3-one;hydrochloride.
What is the SMILES notation for 1-(2-amino-4-methylphenyl)pentan-3-one;hydrochloride?
The canonical SMILES for 1-(2-amino-4-methylphenyl)pentan-3-one;hydrochloride is CCC(=O)CCc1ccc(C)cc1N.Cl.
What is the InChIKey of 1-(2-amino-4-methylphenyl)pentan-3-one;hydrochloride?
The InChIKey is WHRKLNMCTNXCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.ClH/c1-3-11(14)7-6-10-5-4-9(2)8-12(10)13;/h4-5,8H,3,6-7,13H2,1-2H3;1H.
What are the key properties of 1-(2-amino-4-methylphenyl)pentan-3-one;hydrochloride?
1-(2-amino-4-methylphenyl)pentan-3-one;hydrochloride has a molecular weight of 227.74 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylphenyl)pentan-3-one;hydrochloride is sourced from PubChem (CID 68905541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).