2-(aminomethyl)benzoyl chloride

C8H8ClNO — CID 82503183

IUPAC2-(aminomethyl)benzoyl chloride
SMILESNCc1ccccc1C(=O)Cl
InChIInChI=1S/C8H8ClNO/c9-8(11)7-4-2-1-3-6(7)5-10/h1-4H,5,10H2
InChIKeyUKTRWNSNMXEISR-UHFFFAOYSA-N
MW169.61 g/mol
LogP1.52
Rot. Bonds2

About 2-(aminomethyl)benzoyl chloride

2-(aminomethyl)benzoyl chloride (PubChem CID 82503183) has the molecular formula C8H8ClNO and a molecular weight of 169.61 g/mol. Its IUPAC name is 2-(aminomethyl)benzoyl chloride.

Molecular Properties

Compound Name2-(aminomethyl)benzoyl chloride
PubChem CID82503183
Molecular FormulaC8H8ClNO
Molecular Weight169.61 g/mol
Exact Mass169.03
IUPAC Name2-(aminomethyl)benzoyl chloride
SMILESNCc1ccccc1C(=O)Cl
InChIInChI=1S/C8H8ClNO/c9-8(11)7-4-2-1-3-6(7)5-10/h1-4H,5,10H2
InChIKeyUKTRWNSNMXEISR-UHFFFAOYSA-N
XLogP1.52
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(iodomethyl)benzoyl chloride
CID 89345303
[2-(1-chloroethenyl)phenyl]methanamine
CID 172698526
1-[2-(aminomethyl)phenyl]-2-hydroxyethanone
CID 163539721
2-(fluoromethyl)benzoyl chloride;dihydrochloride
CID 141117669
1-[2-(aminomethyl)phenyl]-2-bromoethanone
CID 150045580
3-(2-carbonochloridoylphenyl)propanoic acid
CID 45081979
bis[2-(aminomethyl)phenyl]methanethione
CID 87478627
2-(aminomethyl)-N'-hydroxybenzenecarboximidamide
CID 22358532
2-(methylsulfonylmethyl)benzoyl chloride
CID 154112793
(2-carbonochloridoylphenyl)methanesulfinate
CID 175248926
2-(aminomethyl)benzoic acid;tert-butyl carbonochloridate
CID 159735444
benzene-1,2-dicarbonyl chloride;thiohypochlorous acid
CID 172771249

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)benzoyl chloride?
The IUPAC name of 2-(aminomethyl)benzoyl chloride (CID 82503183) is 2-(aminomethyl)benzoyl chloride.
What is the SMILES notation for 2-(aminomethyl)benzoyl chloride?
The canonical SMILES for 2-(aminomethyl)benzoyl chloride is NCc1ccccc1C(=O)Cl.
What is the InChIKey of 2-(aminomethyl)benzoyl chloride?
The InChIKey is UKTRWNSNMXEISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO/c9-8(11)7-4-2-1-3-6(7)5-10/h1-4H,5,10H2.
What are the key properties of 2-(aminomethyl)benzoyl chloride?
2-(aminomethyl)benzoyl chloride has a molecular weight of 169.61 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)benzoyl chloride is sourced from PubChem (CID 82503183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).