1-[2-(aminomethyl)phenyl]-2-bromoethanone

C9H10BrNO — CID 150045580

IUPAC1-[2-(aminomethyl)phenyl]-2-bromoethanone
SMILESNCc1ccccc1C(=O)CBr
InChIInChI=1S/C9H10BrNO/c10-5-9(12)8-4-2-1-3-7(8)6-11/h1-4H,5-6,11H2
InChIKeyDKEZZEVQKGEMHM-UHFFFAOYSA-N
MW228.09 g/mol
LogP1.72
Rot. Bonds3

About 1-[2-(aminomethyl)phenyl]-2-bromoethanone

1-[2-(aminomethyl)phenyl]-2-bromoethanone (PubChem CID 150045580) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-2-bromoethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-2-bromoethanone
PubChem CID150045580
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name1-[2-(aminomethyl)phenyl]-2-bromoethanone
SMILESNCc1ccccc1C(=O)CBr
InChIInChI=1S/C9H10BrNO/c10-5-9(12)8-4-2-1-3-7(8)6-11/h1-4H,5-6,11H2
InChIKeyDKEZZEVQKGEMHM-UHFFFAOYSA-N
XLogP1.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(aminomethyl)phenyl]-2-hydroxyethanone
CID 163539721
2-bromo-1-(2-propylphenyl)ethanone
CID 22121427
2-(aminomethyl)benzoyl chloride
CID 82503183
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
2-[2-[2-(aminomethyl)phenyl]-2-oxoethyl]propanedinitrile
CID 151977850
1-(2-acetylphenyl)-2-bromoethanone
CID 10037328
bis[2-(aminomethyl)phenyl]methanethione
CID 87478627
2-bromo-1-(2-bromo-3-ethylphenyl)ethanone
CID 130066516
1-[2-(bromomethyl)phenyl]propan-1-one
CID 68951080
2-bromo-1-[2-(difluoromethyl)phenyl]ethanone
CID 177183939
2-[[2-(aminomethyl)benzoyl]amino]acetic acid
CID 57129733
ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
CID 174607647

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-2-bromoethanone?
The IUPAC name of 1-[2-(aminomethyl)phenyl]-2-bromoethanone (CID 150045580) is 1-[2-(aminomethyl)phenyl]-2-bromoethanone.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-2-bromoethanone?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]-2-bromoethanone is NCc1ccccc1C(=O)CBr.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-2-bromoethanone?
The InChIKey is DKEZZEVQKGEMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c10-5-9(12)8-4-2-1-3-7(8)6-11/h1-4H,5-6,11H2.
What are the key properties of 1-[2-(aminomethyl)phenyl]-2-bromoethanone?
1-[2-(aminomethyl)phenyl]-2-bromoethanone has a molecular weight of 228.09 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]-2-bromoethanone is sourced from PubChem (CID 150045580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).