2-bromo-N-(2,4-dimethylpentan-3-yl)-5-nitroaniline

C13H19BrN2O2 — CID 112743241

IUPAC2-bromo-N-(2,4-dimethylpentan-3-yl)-5-nitroaniline
SMILESCC(C)C(Nc1cc([N+](=O)[O-])ccc1Br)C(C)C
InChIInChI=1S/C13H19BrN2O2/c1-8(2)13(9(3)4)15-12-7-10(16(17)18)5-6-11(12)14/h5-9,13,15H,1-4H3
InChIKeyFWUOXXOTZWQKFH-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.45
Rot. Bonds5

About 2-bromo-N-(2,4-dimethylpentan-3-yl)-5-nitroaniline

2-bromo-N-(2,4-dimethylpentan-3-yl)-5-nitroaniline (PubChem CID 112743241) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-bromo-N-(2,4-dimethylpentan-3-yl)-5-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-(2,4-dimethylpentan-3-yl)-5-nitroaniline
PubChem CID112743241
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name2-bromo-N-(2,4-dimethylpentan-3-yl)-5-nitroaniline
SMILESCC(C)C(Nc1cc([N+](=O)[O-])ccc1Br)C(C)C
InChIInChI=1S/C13H19BrN2O2/c1-8(2)13(9(3)4)15-12-7-10(16(17)18)5-6-11(12)14/h5-9,13,15H,1-4H3
InChIKeyFWUOXXOTZWQKFH-UHFFFAOYSA-N
XLogP4.45
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.45
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

2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43736577
N-(2-bromo-5-nitrophenyl)sulfamoyl chloride
CID 84760630
2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
CID 64598369
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 43742183
2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide
CID 87757887
N-(2-bromo-5-nitrophenyl)-2,3-dihydroazet-4-amine
CID 69096710
3-(2-bromo-5-nitroanilino)propanoic acid
CID 82316599
2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline
CID 105401632
methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate
CID 67254563
1-bromo-2-(dibromomethyl)-4-nitrobenzene
CID 56647182
2-bromo-5-nitrophenol;ethane
CID 177010307

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,4-dimethylpentan-3-yl)-5-nitroaniline?
The IUPAC name of 2-bromo-N-(2,4-dimethylpentan-3-yl)-5-nitroaniline (CID 112743241) is 2-bromo-N-(2,4-dimethylpentan-3-yl)-5-nitroaniline.
What is the SMILES notation for 2-bromo-N-(2,4-dimethylpentan-3-yl)-5-nitroaniline?
The canonical SMILES for 2-bromo-N-(2,4-dimethylpentan-3-yl)-5-nitroaniline is CC(C)C(Nc1cc([N+](=O)[O-])ccc1Br)C(C)C.
What is the InChIKey of 2-bromo-N-(2,4-dimethylpentan-3-yl)-5-nitroaniline?
The InChIKey is FWUOXXOTZWQKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-8(2)13(9(3)4)15-12-7-10(16(17)18)5-6-11(12)14/h5-9,13,15H,1-4H3.
What are the key properties of 2-bromo-N-(2,4-dimethylpentan-3-yl)-5-nitroaniline?
2-bromo-N-(2,4-dimethylpentan-3-yl)-5-nitroaniline has a molecular weight of 315.21 g/mol, XLogP of 4.45, 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-dimethylpentan-3-yl)-5-nitroaniline is sourced from PubChem (CID 112743241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).