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

C14H13BrN2O2 — CID 24902950

IUPAC4-bromo-2-nitro-N-(2-phenylethyl)aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCCc1ccccc1
InChIInChI=1S/C14H13BrN2O2/c15-12-6-7-13(14(10-12)17(18)19)16-9-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2
InChIKeyMHOAXKYFSFNVRF-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.01
Rot. Bonds5

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

4-bromo-2-nitro-N-(2-phenylethyl)aniline (PubChem CID 24902950) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 4-bromo-2-nitro-N-(2-phenylethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-nitro-N-(2-phenylethyl)aniline
PubChem CID24902950
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name4-bromo-2-nitro-N-(2-phenylethyl)aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCCc1ccccc1
InChIInChI=1S/C14H13BrN2O2/c15-12-6-7-13(14(10-12)17(18)19)16-9-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2
InChIKeyMHOAXKYFSFNVRF-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'}

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Related Compounds

4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 24902957
4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline
CID 159365947
4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 60667122
4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
CID 55362529
4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 78918460
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
4-iodo-2-nitro-N-(3-phenylpropyl)aniline
CID 66066656
4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 29033812
methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate
CID 126455332
4-bromo-1-N-(2-phenylethyl)benzene-1,2-diamine
CID 28903831
4-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline
CID 24902961

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-N-(2-phenylethyl)aniline?
The IUPAC name of 4-bromo-2-nitro-N-(2-phenylethyl)aniline (CID 24902950) is 4-bromo-2-nitro-N-(2-phenylethyl)aniline.
What is the SMILES notation for 4-bromo-2-nitro-N-(2-phenylethyl)aniline?
The canonical SMILES for 4-bromo-2-nitro-N-(2-phenylethyl)aniline is O=[N+]([O-])c1cc(Br)ccc1NCCc1ccccc1.
What is the InChIKey of 4-bromo-2-nitro-N-(2-phenylethyl)aniline?
The InChIKey is MHOAXKYFSFNVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c15-12-6-7-13(14(10-12)17(18)19)16-9-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2.
What are the key properties of 4-bromo-2-nitro-N-(2-phenylethyl)aniline?
4-bromo-2-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 4-bromo-2-nitro-N-(2-phenylethyl)aniline is sourced from PubChem (CID 24902950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).