3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline

C14H20N2O2 — CID 112649328

IUPAC3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline
SMILESCc1cc(NC2C(C)(C)C2(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O2/c1-9-6-10(8-11(7-9)16(17)18)15-12-13(2,3)14(12,4)5/h6-8,12,15H,1-5H3
InChIKeyPNQDQKZWOCHLOU-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.75
Rot. Bonds3

About 3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline

3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline (PubChem CID 112649328) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline.

Molecular Properties

Compound Name3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline
PubChem CID112649328
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline
SMILESCc1cc(NC2C(C)(C)C2(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O2/c1-9-6-10(8-11(7-9)16(17)18)15-12-13(2,3)14(12,4)5/h6-8,12,15H,1-5H3
InChIKeyPNQDQKZWOCHLOU-UHFFFAOYSA-N
XLogP3.75
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.75
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

1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80847982
5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80834967
N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline
CID 113488888
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
[4-methyl-1-(3-methyl-5-nitroanilino)cyclohexyl]methanol
CID 115981349
3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline
CID 106214906
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
N-(3-methyl-5-nitrophenyl)piperidin-1-amine
CID 112649381
3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline
CID 112649252
4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid
CID 115981031
N-(2-ethoxyethyl)-3-methyl-5-nitroaniline
CID 112648993
N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline
CID 106900069

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline?
The IUPAC name of 3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline (CID 112649328) is 3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline.
What is the SMILES notation for 3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline?
The canonical SMILES for 3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline is Cc1cc(NC2C(C)(C)C2(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline?
The InChIKey is PNQDQKZWOCHLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9-6-10(8-11(7-9)16(17)18)15-12-13(2,3)14(12,4)5/h6-8,12,15H,1-5H3.
What are the key properties of 3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline?
3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline has a molecular weight of 248.33 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline is sourced from PubChem (CID 112649328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).