3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde

C9H10BrNO2 — CID 91902685

IUPAC3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde
SMILESCOc1c(Br)cc(C=O)cc1CN
InChIInChI=1S/C9H10BrNO2/c1-13-9-7(4-11)2-6(5-12)3-8(9)10/h2-3,5H,4,11H2,1H3
InChIKeyATYGDDSIUNNDHK-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.73
Rot. Bonds3

About 3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde

3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde (PubChem CID 91902685) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde
PubChem CID91902685
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde
SMILESCOc1c(Br)cc(C=O)cc1CN
InChIInChI=1S/C9H10BrNO2/c1-13-9-7(4-11)2-6(5-12)3-8(9)10/h2-3,5H,4,11H2,1H3
InChIKeyATYGDDSIUNNDHK-UHFFFAOYSA-N
XLogP1.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-methoxy-5-sulfanylbenzaldehyde
CID 59243969
3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride
CID 23346960
3,5-dibromo-4-(4-methoxyphenoxy)benzaldehyde
CID 86660065
3-ethyl-4,5-dimethoxybenzaldehyde
CID 88965998
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
3-bromo-5-cyclopentyl-4-methoxybenzaldehyde
CID 117454995
3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595163
4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde
CID 84713721
(3-bromo-2-methoxyphenyl)methanamine;hydrochloride
CID 71755622
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560
3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene
CID 158403015
3,4-dimethoxy-5-(methoxymethyl)benzaldehyde
CID 117275838

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde?
The IUPAC name of 3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde (CID 91902685) is 3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde.
What is the SMILES notation for 3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde?
The canonical SMILES for 3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde is COc1c(Br)cc(C=O)cc1CN.
What is the InChIKey of 3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde?
The InChIKey is ATYGDDSIUNNDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-13-9-7(4-11)2-6(5-12)3-8(9)10/h2-3,5H,4,11H2,1H3.
What are the key properties of 3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde?
3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde has a molecular weight of 244.09 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde is sourced from PubChem (CID 91902685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).