3-amino-4-(3-bromopropylamino)benzaldehyde

C10H13BrN2O — CID 126500142

IUPAC3-amino-4-(3-bromopropylamino)benzaldehyde
SMILESNc1cc(C=O)ccc1NCCCBr
InChIInChI=1S/C10H13BrN2O/c11-4-1-5-13-10-3-2-8(7-14)6-9(10)12/h2-3,6-7,13H,1,4-5,12H2
InChIKeyAKPHJLDDBYIMCH-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.28
Rot. Bonds5

About 3-amino-4-(3-bromopropylamino)benzaldehyde

3-amino-4-(3-bromopropylamino)benzaldehyde (PubChem CID 126500142) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-amino-4-(3-bromopropylamino)benzaldehyde.

Molecular Properties

Compound Name3-amino-4-(3-bromopropylamino)benzaldehyde
PubChem CID126500142
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name3-amino-4-(3-bromopropylamino)benzaldehyde
SMILESNc1cc(C=O)ccc1NCCCBr
InChIInChI=1S/C10H13BrN2O/c11-4-1-5-13-10-3-2-8(7-14)6-9(10)12/h2-3,6-7,13H,1,4-5,12H2
InChIKeyAKPHJLDDBYIMCH-UHFFFAOYSA-N
XLogP2.28
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-methylbenzaldehyde;butane;ethane
CID 143664770
4-amino-3-methylbenzaldehyde;3,4-dimethylbenzaldehyde
CID 161093718
1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid
CID 19357418
6-(2,4-diaminoanilino)hexan-1-ol
CID 143590092
5-(2-amino-4-chloroanilino)pentan-1-ol
CID 107316433
5-(2-amino-4-fluoroanilino)pentan-1-ol
CID 107316402
ethyl 4-(2-amino-4-chloroanilino)butanoate
CID 64575580
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine
CID 164917837
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
CID 54888280
3-amino-4-(1-phenylethylamino)benzaldehyde
CID 166842127
[3-amino-4-(butylamino)phenyl]-(4-amino-3-methylphenyl)methanone
CID 167198862

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-bromopropylamino)benzaldehyde?
The IUPAC name of 3-amino-4-(3-bromopropylamino)benzaldehyde (CID 126500142) is 3-amino-4-(3-bromopropylamino)benzaldehyde.
What is the SMILES notation for 3-amino-4-(3-bromopropylamino)benzaldehyde?
The canonical SMILES for 3-amino-4-(3-bromopropylamino)benzaldehyde is Nc1cc(C=O)ccc1NCCCBr.
What is the InChIKey of 3-amino-4-(3-bromopropylamino)benzaldehyde?
The InChIKey is AKPHJLDDBYIMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O/c11-4-1-5-13-10-3-2-8(7-14)6-9(10)12/h2-3,6-7,13H,1,4-5,12H2.
What are the key properties of 3-amino-4-(3-bromopropylamino)benzaldehyde?
3-amino-4-(3-bromopropylamino)benzaldehyde has a molecular weight of 257.13 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-bromopropylamino)benzaldehyde is sourced from PubChem (CID 126500142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).