4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde

C10H12BrNO3 — CID 84713721

IUPAC4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde
SMILESCOc1c(C=O)cc(Br)c(CN)c1OC
InChIInChI=1S/C10H12BrNO3/c1-14-9-6(5-13)3-8(11)7(4-12)10(9)15-2/h3,5H,4,12H2,1-2H3
InChIKeyNEQHISNIMFVQRV-UHFFFAOYSA-N
MW274.11 g/mol
LogP1.74
Rot. Bonds4

About 4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde

4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde (PubChem CID 84713721) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde.

Molecular Properties

Compound Name4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde
PubChem CID84713721
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde
SMILESCOc1c(C=O)cc(Br)c(CN)c1OC
InChIInChI=1S/C10H12BrNO3/c1-14-9-6(5-13)3-8(11)7(4-12)10(9)15-2/h3,5H,4,12H2,1-2H3
InChIKeyNEQHISNIMFVQRV-UHFFFAOYSA-N
XLogP1.74
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid
CID 117487778
5-bromo-4-fluoro-2,3-dimethoxybenzaldehyde
CID 84710945
3,5-dibromo-2,4-dimethoxybenzaldehyde
CID 42626303
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde
CID 117484846
3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde
CID 91902685
5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde
CID 84803664
4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde
CID 117397772
3,5-dibromo-2-hydroxy-4-methoxybenzaldehyde
CID 3506623
5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde
CID 117363625
5-chloro-2,3-dimethoxy-4-[(methoxyamino)methyl]benzaldehyde
CID 117403358
2,3-dimethoxy-4,5-dimethylbenzaldehyde
CID 66545575

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde?
The IUPAC name of 4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde (CID 84713721) is 4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde.
What is the SMILES notation for 4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde?
The canonical SMILES for 4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde is COc1c(C=O)cc(Br)c(CN)c1OC.
What is the InChIKey of 4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde?
The InChIKey is NEQHISNIMFVQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-14-9-6(5-13)3-8(11)7(4-12)10(9)15-2/h3,5H,4,12H2,1-2H3.
What are the key properties of 4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde?
4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde has a molecular weight of 274.11 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde is sourced from PubChem (CID 84713721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).