1-[3-(aminomethyl)phenyl]ethanone;hydrochloride

C9H12ClNO — CID 24721372

IUPAC1-[3-(aminomethyl)phenyl]ethanone;hydrochloride
SMILESCC(=O)c1cccc(CN)c1.Cl
InChIInChI=1S/C9H11NO.ClH/c1-7(11)9-4-2-3-8(5-9)6-10;/h2-5H,6,10H2,1H3;1H
InChIKeyQOSFANXGSABRGG-UHFFFAOYSA-N
MW185.65 g/mol
LogP1.77
Rot. Bonds2

About 1-[3-(aminomethyl)phenyl]ethanone;hydrochloride

1-[3-(aminomethyl)phenyl]ethanone;hydrochloride (PubChem CID 24721372) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]ethanone;hydrochloride
PubChem CID24721372
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name1-[3-(aminomethyl)phenyl]ethanone;hydrochloride
SMILESCC(=O)c1cccc(CN)c1.Cl
InChIInChI=1S/C9H11NO.ClH/c1-7(11)9-4-2-3-8(5-9)6-10;/h2-5H,6,10H2,1H3;1H
InChIKeyQOSFANXGSABRGG-UHFFFAOYSA-N
XLogP1.77
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)phenyl]ethanone;hydrochloride (CID 24721372) is 1-[3-(aminomethyl)phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]ethanone;hydrochloride is CC(=O)c1cccc(CN)c1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]ethanone;hydrochloride?
The InChIKey is QOSFANXGSABRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO.ClH/c1-7(11)9-4-2-3-8(5-9)6-10;/h2-5H,6,10H2,1H3;1H.
What are the key properties of 1-[3-(aminomethyl)phenyl]ethanone;hydrochloride?
1-[3-(aminomethyl)phenyl]ethanone;hydrochloride has a molecular weight of 185.65 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]ethanone;hydrochloride is sourced from PubChem (CID 24721372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).