4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline

C13H12BrN3O2 — CID 24902957

IUPAC4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCCc1ccncc1
InChIInChI=1S/C13H12BrN3O2/c14-11-1-2-12(13(9-11)17(18)19)16-8-5-10-3-6-15-7-4-10/h1-4,6-7,9,16H,5,8H2
InChIKeyHXSKYUHLBYSSMM-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.41
Rot. Bonds5

About 4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline

4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline (PubChem CID 24902957) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline
PubChem CID24902957
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCCc1ccncc1
InChIInChI=1S/C13H12BrN3O2/c14-11-1-2-12(13(9-11)17(18)19)16-8-5-10-3-6-15-7-4-10/h1-4,6-7,9,16H,5,8H2
InChIKeyHXSKYUHLBYSSMM-UHFFFAOYSA-N
XLogP3.41
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 78918460
5-chloro-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 115469594
4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
CID 55362529
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 66095940
4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 29033812
2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline
CID 155618283
4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
CID 65343734
methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate
CID 126455332
2-[2-(4-bromo-2-nitroanilino)ethoxy]ethanol
CID 60646233
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline?
The IUPAC name of 4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline (CID 24902957) is 4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline.
What is the SMILES notation for 4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline?
The canonical SMILES for 4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline is O=[N+]([O-])c1cc(Br)ccc1NCCc1ccncc1.
What is the InChIKey of 4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline?
The InChIKey is HXSKYUHLBYSSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c14-11-1-2-12(13(9-11)17(18)19)16-8-5-10-3-6-15-7-4-10/h1-4,6-7,9,16H,5,8H2.
What are the key properties of 4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline?
4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline has a molecular weight of 322.16 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline is sourced from PubChem (CID 24902957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).