2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline

C12H17BrN2O2 — CID 64598369

IUPAC2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
SMILESCC(C)C(C)CNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrN2O2/c1-8(2)9(3)7-14-12-5-4-10(15(16)17)6-11(12)13/h4-6,8-9,14H,7H2,1-3H3
InChIKeyGZJQNZSWTAMSCY-UHFFFAOYSA-N
MW301.18 g/mol
LogP4.06
Rot. Bonds5

About 2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline

2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline (PubChem CID 64598369) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
PubChem CID64598369
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
SMILESCC(C)C(C)CNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrN2O2/c1-8(2)9(3)7-14-12-5-4-10(15(16)17)6-11(12)13/h4-6,8-9,14H,7H2,1-3H3
InChIKeyGZJQNZSWTAMSCY-UHFFFAOYSA-N
XLogP4.06
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 54.06
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-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
2-bromo-N-(2-ethoxypropyl)-4-nitroaniline
CID 115658151
2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 43742183
3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid
CID 81073272
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline
CID 115658462
2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline
CID 63829766
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline?
The IUPAC name of 2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline (CID 64598369) is 2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline?
The canonical SMILES for 2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline is CC(C)C(C)CNc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline?
The InChIKey is GZJQNZSWTAMSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-8(2)9(3)7-14-12-5-4-10(15(16)17)6-11(12)13/h4-6,8-9,14H,7H2,1-3H3.
What are the key properties of 2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline?
2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline has a molecular weight of 301.18 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline is sourced from PubChem (CID 64598369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).