2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline

C14H13BrN2O2 — CID 43519934

IUPAC2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline
SMILESO=[N+]([O-])c1ccc(CCNc2ccccc2Br)cc1
InChIInChI=1S/C14H13BrN2O2/c15-13-3-1-2-4-14(13)16-10-9-11-5-7-12(8-6-11)17(18)19/h1-8,16H,9-10H2
InChIKeyOBXXPORPOUTRHT-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.01
Rot. Bonds5

About 2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline

2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline (PubChem CID 43519934) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline
PubChem CID43519934
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline
SMILESO=[N+]([O-])c1ccc(CCNc2ccccc2Br)cc1
InChIInChI=1S/C14H13BrN2O2/c15-13-3-1-2-4-14(13)16-10-9-11-5-7-12(8-6-11)17(18)19/h1-8,16H,9-10H2
InChIKeyOBXXPORPOUTRHT-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

2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
2-bromo-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062431
2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline
CID 43519963
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
N-(2-bromophenyl)-1-(4-nitrophenyl)methanesulfonamide
CID 29279096
N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 47350744
2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline
CID 133345689
4-[2-(2-nitroanilino)ethyl]phenol
CID 47361180
4-nitro-2-(2-phenylethylamino)benzoic acid
CID 24749556
2-bromo-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 114884458
1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62507280
N-(2-bromophenyl)-2-(4-nitroanilino)acetamide
CID 4780880

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline?
The IUPAC name of 2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline (CID 43519934) is 2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline?
The canonical SMILES for 2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline is O=[N+]([O-])c1ccc(CCNc2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline?
The InChIKey is OBXXPORPOUTRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c15-13-3-1-2-4-14(13)16-10-9-11-5-7-12(8-6-11)17(18)19/h1-8,16H,9-10H2.
What are the key properties of 2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline?
2-bromo-N-[2-(4-nitrophenyl)ethyl]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-N-[2-(4-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 43519934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).