4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline

C15H23BrN2O2 — CID 43746544

IUPAC4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline
SMILESCC(C)CC(CC(C)C)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23BrN2O2/c1-10(2)7-13(8-11(3)4)17-14-6-5-12(16)9-15(14)18(19)20/h5-6,9-11,13,17H,7-8H2,1-4H3
InChIKeyJWFSIIDEHMXTPK-UHFFFAOYSA-N
MW343.27 g/mol
LogP5.23
Rot. Bonds7

About 4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline

4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline (PubChem CID 43746544) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline
PubChem CID43746544
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline
SMILESCC(C)CC(CC(C)C)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23BrN2O2/c1-10(2)7-13(8-11(3)4)17-14-6-5-12(16)9-15(14)18(19)20/h5-6,9-11,13,17H,7-8H2,1-4H3
InChIKeyJWFSIIDEHMXTPK-UHFFFAOYSA-N
XLogP5.23
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.27
LogP ≤ 55.23
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-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine
CID 65192181
4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline
CID 115625334
2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol
CID 66063908
4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217
4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline
CID 60964780
5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol
CID 107705938
2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 66066470
4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide
CID 61246450
4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43082229
2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 114381198
4-bromo-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 43746610

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline?
The IUPAC name of 4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline (CID 43746544) is 4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline?
The canonical SMILES for 4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline is CC(C)CC(CC(C)C)Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline?
The InChIKey is JWFSIIDEHMXTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-10(2)7-13(8-11(3)4)17-14-6-5-12(16)9-15(14)18(19)20/h5-6,9-11,13,17H,7-8H2,1-4H3.
What are the key properties of 4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline?
4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline has a molecular weight of 343.27 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline is sourced from PubChem (CID 43746544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).