2-bromo-4-nitro-N-(2-phenylethyl)aniline

C14H13BrN2O2 — CID 2767749

IUPAC2-bromo-4-nitro-N-(2-phenylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCc2ccccc2)c(Br)c1
InChIInChI=1S/C14H13BrN2O2/c15-13-10-12(17(18)19)6-7-14(13)16-9-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2
InChIKeyLOECHHCMYRUQIB-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.01
Rot. Bonds5

About 2-bromo-4-nitro-N-(2-phenylethyl)aniline

2-bromo-4-nitro-N-(2-phenylethyl)aniline (PubChem CID 2767749) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-bromo-4-nitro-N-(2-phenylethyl)aniline.

Molecular Properties

Compound Name2-bromo-4-nitro-N-(2-phenylethyl)aniline
PubChem CID2767749
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name2-bromo-4-nitro-N-(2-phenylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCc2ccccc2)c(Br)c1
InChIInChI=1S/C14H13BrN2O2/c15-13-10-12(17(18)19)6-7-14(13)16-9-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2
InChIKeyLOECHHCMYRUQIB-UHFFFAOYSA-N
XLogP4.01
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-4-nitro-N-(2-phenylethyl)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

2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline
CID 43519934
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454
2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline
CID 133345689
4-nitro-2-(2-phenylethylamino)benzoic acid
CID 24749556
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4945760
2-bromo-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 133320992
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-N-(2-phenylethyl)aniline?
The IUPAC name of 2-bromo-4-nitro-N-(2-phenylethyl)aniline (CID 2767749) is 2-bromo-4-nitro-N-(2-phenylethyl)aniline.
What is the SMILES notation for 2-bromo-4-nitro-N-(2-phenylethyl)aniline?
The canonical SMILES for 2-bromo-4-nitro-N-(2-phenylethyl)aniline is O=[N+]([O-])c1ccc(NCCc2ccccc2)c(Br)c1.
What is the InChIKey of 2-bromo-4-nitro-N-(2-phenylethyl)aniline?
The InChIKey is LOECHHCMYRUQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c15-13-10-12(17(18)19)6-7-14(13)16-9-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2.
What are the key properties of 2-bromo-4-nitro-N-(2-phenylethyl)aniline?
2-bromo-4-nitro-N-(2-phenylethyl)aniline has a molecular weight of 321.17 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-N-(2-phenylethyl)aniline is sourced from PubChem (CID 2767749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).