3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline

C12H14N2O2 — CID 112649252

IUPAC3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline
SMILESC#CC(C)(C)Nc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O2/c1-5-12(3,4)13-10-6-9(2)7-11(8-10)14(15)16/h1,6-8,13H,2-4H3
InChIKeyLLEZLZVTVPNESX-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.73
Rot. Bonds3

About 3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline

3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline (PubChem CID 112649252) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline.

Molecular Properties

Compound Name3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline
PubChem CID112649252
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline
SMILESC#CC(C)(C)Nc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O2/c1-5-12(3,4)13-10-6-9(2)7-11(8-10)14(15)16/h1,6-8,13H,2-4H3
InChIKeyLLEZLZVTVPNESX-UHFFFAOYSA-N
XLogP2.73
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.73
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-hex-5-ynyl-3-methyl-5-nitroaniline
CID 106214476
2-(3-methyl-5-nitroanilino)pent-4-ynoic acid
CID 112648679
2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine
CID 112649572
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
3-bromo-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine
CID 79535520
methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate
CID 115981661
2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol
CID 105058448
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol
CID 112649318
N-(2-ethoxyethyl)-3-methyl-5-nitroaniline
CID 112648993
4,4-dimethyl-2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475092
3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 112649328

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline?
The IUPAC name of 3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline (CID 112649252) is 3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline.
What is the SMILES notation for 3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline?
The canonical SMILES for 3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline is C#CC(C)(C)Nc1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline?
The InChIKey is LLEZLZVTVPNESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-5-12(3,4)13-10-6-9(2)7-11(8-10)14(15)16/h1,6-8,13H,2-4H3.
What are the key properties of 3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline?
3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline has a molecular weight of 218.26 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline is sourced from PubChem (CID 112649252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).