2-(aminomethyl)-3-bromobenzaldehyde

C8H8BrNO — CID 123452116

IUPAC2-(aminomethyl)-3-bromobenzaldehyde
SMILESNCc1c(Br)cccc1C=O
InChIInChI=1S/C8H8BrNO/c9-8-3-1-2-6(5-11)7(8)4-10/h1-3,5H,4,10H2
InChIKeyIYZWIRIHGDEJKW-UHFFFAOYSA-N
MW214.06 g/mol
LogP1.72
Rot. Bonds2

About 2-(aminomethyl)-3-bromobenzaldehyde

2-(aminomethyl)-3-bromobenzaldehyde (PubChem CID 123452116) has the molecular formula C8H8BrNO and a molecular weight of 214.06 g/mol. Its IUPAC name is 2-(aminomethyl)-3-bromobenzaldehyde.

Molecular Properties

Compound Name2-(aminomethyl)-3-bromobenzaldehyde
PubChem CID123452116
Molecular FormulaC8H8BrNO
Molecular Weight214.06 g/mol
Exact Mass212.98
IUPAC Name2-(aminomethyl)-3-bromobenzaldehyde
SMILESNCc1c(Br)cccc1C=O
InChIInChI=1S/C8H8BrNO/c9-8-3-1-2-6(5-11)7(8)4-10/h1-3,5H,4,10H2
InChIKeyIYZWIRIHGDEJKW-UHFFFAOYSA-N
XLogP1.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.06
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzaldehyde
CID 172771834
2-bromobenzaldehyde;bromobenzene
CID 174648828
8-bromonaphthalene-1-carbaldehyde
CID 13067255
3-amino-2-ethylbenzaldehyde
CID 22259616
3-bromo-2-methylbenzaldehyde;methoxymethane
CID 142299321
3-bromo-2-methylbenzaldehyde;N-methoxy-N-methylmethanamine
CID 144635456
[2-bromo-6-(1,2,4-triazol-4-yl)phenyl]methanamine
CID 84707825
2-(2-bromo-3-formylphenyl)acetic acid
CID 175440752
[2-bromo-6-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 119018838
2-bromobenzaldehyde;7-bromohepta-2,4,6-triynal
CID 158151589
4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde
CID 84713721
1-bromo-3-ethenyl-2-propylbenzene
CID 171086774

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-bromobenzaldehyde?
The IUPAC name of 2-(aminomethyl)-3-bromobenzaldehyde (CID 123452116) is 2-(aminomethyl)-3-bromobenzaldehyde.
What is the SMILES notation for 2-(aminomethyl)-3-bromobenzaldehyde?
The canonical SMILES for 2-(aminomethyl)-3-bromobenzaldehyde is NCc1c(Br)cccc1C=O.
What is the InChIKey of 2-(aminomethyl)-3-bromobenzaldehyde?
The InChIKey is IYZWIRIHGDEJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO/c9-8-3-1-2-6(5-11)7(8)4-10/h1-3,5H,4,10H2.
What are the key properties of 2-(aminomethyl)-3-bromobenzaldehyde?
2-(aminomethyl)-3-bromobenzaldehyde has a molecular weight of 214.06 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-bromobenzaldehyde is sourced from PubChem (CID 123452116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).