N-benzyl-3-bromo-2-nitroaniline;ethane

C15H17BrN2O2 — CID 143390921

IUPACN-benzyl-3-bromo-2-nitroaniline;ethane
SMILESCC.O=[N+]([O-])c1c(Br)cccc1NCc1ccccc1
InChIInChI=1S/C13H11BrN2O2.C2H6/c14-11-7-4-8-12(13(11)16(17)18)15-9-10-5-2-1-3-6-10;1-2/h1-8,15H,9H2;1-2H3
InChIKeyJXQLZRJCHZPKBD-UHFFFAOYSA-N
MW337.22 g/mol
LogP5.00
Rot. Bonds4

About N-benzyl-3-bromo-2-nitroaniline;ethane

N-benzyl-3-bromo-2-nitroaniline;ethane (PubChem CID 143390921) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is N-benzyl-3-bromo-2-nitroaniline;ethane.

Molecular Properties

Compound NameN-benzyl-3-bromo-2-nitroaniline;ethane
PubChem CID143390921
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC NameN-benzyl-3-bromo-2-nitroaniline;ethane
SMILESCC.O=[N+]([O-])c1c(Br)cccc1NCc1ccccc1
InChIInChI=1S/C13H11BrN2O2.C2H6/c14-11-7-4-8-12(13(11)16(17)18)15-9-10-5-2-1-3-6-10;1-2/h1-8,15H,9H2;1-2H3
InChIKeyJXQLZRJCHZPKBD-UHFFFAOYSA-N
XLogP5.00
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 55.00
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

3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80784770
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
3-bromo-N-(2-methoxyethyl)-2-nitroaniline
CID 139271980
N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline
CID 61401714
N-benzyl-2,6-dibromo-3-nitropyridin-4-amine
CID 87304636
N-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine
CID 15574322
3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile
CID 106900130
2-bromo-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 114884458
3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline
CID 61165980
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline
CID 122135328
N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine
CID 22034114

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-2-nitroaniline;ethane?
The IUPAC name of N-benzyl-3-bromo-2-nitroaniline;ethane (CID 143390921) is N-benzyl-3-bromo-2-nitroaniline;ethane.
What is the SMILES notation for N-benzyl-3-bromo-2-nitroaniline;ethane?
The canonical SMILES for N-benzyl-3-bromo-2-nitroaniline;ethane is CC.O=[N+]([O-])c1c(Br)cccc1NCc1ccccc1.
What is the InChIKey of N-benzyl-3-bromo-2-nitroaniline;ethane?
The InChIKey is JXQLZRJCHZPKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2.C2H6/c14-11-7-4-8-12(13(11)16(17)18)15-9-10-5-2-1-3-6-10;1-2/h1-8,15H,9H2;1-2H3.
What are the key properties of N-benzyl-3-bromo-2-nitroaniline;ethane?
N-benzyl-3-bromo-2-nitroaniline;ethane has a molecular weight of 337.22 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-2-nitroaniline;ethane is sourced from PubChem (CID 143390921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).