5-methyl-N-(2-methylpropyl)-2-nitroaniline

C11H16N2O2 — CID 75356397

IUPAC5-methyl-N-(2-methylpropyl)-2-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(NCC(C)C)c1
InChIInChI=1S/C11H16N2O2/c1-8(2)7-12-10-6-9(3)4-5-11(10)13(14)15/h4-6,8,12H,7H2,1-3H3
InChIKeyDDZSFHKQKIAFII-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.97
Rot. Bonds4

About 5-methyl-N-(2-methylpropyl)-2-nitroaniline

5-methyl-N-(2-methylpropyl)-2-nitroaniline (PubChem CID 75356397) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 5-methyl-N-(2-methylpropyl)-2-nitroaniline.

Molecular Properties

Compound Name5-methyl-N-(2-methylpropyl)-2-nitroaniline
PubChem CID75356397
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name5-methyl-N-(2-methylpropyl)-2-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(NCC(C)C)c1
InChIInChI=1S/C11H16N2O2/c1-8(2)7-12-10-6-9(3)4-5-11(10)13(14)15/h4-6,8,12H,7H2,1-3H3
InChIKeyDDZSFHKQKIAFII-UHFFFAOYSA-N
XLogP2.97
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.97
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

N-(2-methoxypropyl)-5-methyl-2-nitroaniline
CID 102698941
5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114263328
N-chloro-5-methyl-2-nitroaniline
CID 13272651
5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 115912414
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
5-methyl-2-nitro-N-octylaniline
CID 115568902
4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115912338
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
CID 89060793
CID 89060793
5-ethynyl-4-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 15461882
(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(2-methylpropyl)-2-nitroaniline?
The IUPAC name of 5-methyl-N-(2-methylpropyl)-2-nitroaniline (CID 75356397) is 5-methyl-N-(2-methylpropyl)-2-nitroaniline.
What is the SMILES notation for 5-methyl-N-(2-methylpropyl)-2-nitroaniline?
The canonical SMILES for 5-methyl-N-(2-methylpropyl)-2-nitroaniline is Cc1ccc([N+](=O)[O-])c(NCC(C)C)c1.
What is the InChIKey of 5-methyl-N-(2-methylpropyl)-2-nitroaniline?
The InChIKey is DDZSFHKQKIAFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-8(2)7-12-10-6-9(3)4-5-11(10)13(14)15/h4-6,8,12H,7H2,1-3H3.
What are the key properties of 5-methyl-N-(2-methylpropyl)-2-nitroaniline?
5-methyl-N-(2-methylpropyl)-2-nitroaniline has a molecular weight of 208.26 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2-methylpropyl)-2-nitroaniline is sourced from PubChem (CID 75356397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).