3-(3-amino-4-bromophenyl)butanal

C10H12BrNO — CID 117107539

IUPAC3-(3-amino-4-bromophenyl)butanal
SMILESCC(CC=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C10H12BrNO/c1-7(4-5-13)8-2-3-9(11)10(12)6-8/h2-3,5-7H,4,12H2,1H3
InChIKeyCLZHONPOSNPLTK-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.72
Rot. Bonds3

About 3-(3-amino-4-bromophenyl)butanal

3-(3-amino-4-bromophenyl)butanal (PubChem CID 117107539) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 3-(3-amino-4-bromophenyl)butanal.

Molecular Properties

Compound Name3-(3-amino-4-bromophenyl)butanal
PubChem CID117107539
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name3-(3-amino-4-bromophenyl)butanal
SMILESCC(CC=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C10H12BrNO/c1-7(4-5-13)8-2-3-9(11)10(12)6-8/h2-3,5-7H,4,12H2,1H3
InChIKeyCLZHONPOSNPLTK-UHFFFAOYSA-N
XLogP2.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(1-aminopropan-2-yl)-2-bromoaniline
CID 84692433
3-(4-aminophenyl)butanal
CID 143206837
3-(2-aminoquinoxalin-6-yl)butanal
CID 117306806
3-(4-iodophenyl)butanal
CID 101197273
3-(3-chloro-4-hydroxyphenyl)butanal
CID 117288100
3-(2-bromo-4-fluorophenyl)butanal
CID 117364023
(3R)-3-phenylbutanal
CID 10877278
5-[(1S)-1-aminopropyl]-2-bromoaniline
CID 130649492
3-(3-hydroxy-4-methylsulfanylphenyl)butanal
CID 117300684
3-(3-bromo-4-chloro-5-fluorophenyl)butanal
CID 117448552
3-(3-bromo-5-chloro-4-fluorophenyl)butanal
CID 117448551
aniline;ethane;3-phenylbutanal
CID 172564179

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-bromophenyl)butanal?
The IUPAC name of 3-(3-amino-4-bromophenyl)butanal (CID 117107539) is 3-(3-amino-4-bromophenyl)butanal.
What is the SMILES notation for 3-(3-amino-4-bromophenyl)butanal?
The canonical SMILES for 3-(3-amino-4-bromophenyl)butanal is CC(CC=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-(3-amino-4-bromophenyl)butanal?
The InChIKey is CLZHONPOSNPLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c1-7(4-5-13)8-2-3-9(11)10(12)6-8/h2-3,5-7H,4,12H2,1H3.
What are the key properties of 3-(3-amino-4-bromophenyl)butanal?
3-(3-amino-4-bromophenyl)butanal has a molecular weight of 242.12 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-bromophenyl)butanal is sourced from PubChem (CID 117107539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).