4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde

C15H13BrN2O3 — CID 78906904

IUPAC4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
SMILESCC(Nc1ccc(C=O)cc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN2O3/c1-10(12-3-5-13(16)6-4-12)17-14-7-2-11(9-19)8-15(14)18(20)21/h2-10,17H,1H3
InChIKeyIXHIXSMVXWKDCF-UHFFFAOYSA-N
MW349.18 g/mol
LogP4.34
Rot. Bonds5

About 4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde

4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde (PubChem CID 78906904) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
PubChem CID78906904
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
SMILESCC(Nc1ccc(C=O)cc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN2O3/c1-10(12-3-5-13(16)6-4-12)17-14-7-2-11(9-19)8-15(14)18(20)21/h2-10,17H,1H3
InChIKeyIXHIXSMVXWKDCF-UHFFFAOYSA-N
XLogP4.34
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478
4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939
5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol
CID 107705938
3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde
CID 9109260
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde
CID 83105125
4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde
CID 83104093
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910
4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde
CID 83187762
N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43719915
4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde
CID 83108306

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde (CID 78906904) is 4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde is CC(Nc1ccc(C=O)cc1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of 4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde?
The InChIKey is IXHIXSMVXWKDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-10(12-3-5-13(16)6-4-12)17-14-7-2-11(9-19)8-15(14)18(20)21/h2-10,17H,1H3.
What are the key properties of 4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde?
4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde has a molecular weight of 349.18 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde is sourced from PubChem (CID 78906904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).