5-ethynyl-4-methyl-N-(2-methylpropyl)-2-nitroaniline

C13H16N2O2 — CID 15461882

IUPAC5-ethynyl-4-methyl-N-(2-methylpropyl)-2-nitroaniline
SMILESC#Cc1cc(NCC(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H16N2O2/c1-5-11-7-12(14-8-9(2)3)13(15(16)17)6-10(11)4/h1,6-7,9,14H,8H2,2-4H3
InChIKeySMGLHWITDUMWSX-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.95
Rot. Bonds4

About 5-ethynyl-4-methyl-N-(2-methylpropyl)-2-nitroaniline

5-ethynyl-4-methyl-N-(2-methylpropyl)-2-nitroaniline (PubChem CID 15461882) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5-ethynyl-4-methyl-N-(2-methylpropyl)-2-nitroaniline.

Molecular Properties

Compound Name5-ethynyl-4-methyl-N-(2-methylpropyl)-2-nitroaniline
PubChem CID15461882
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name5-ethynyl-4-methyl-N-(2-methylpropyl)-2-nitroaniline
SMILESC#Cc1cc(NCC(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H16N2O2/c1-5-11-7-12(14-8-9(2)3)13(15(16)17)6-10(11)4/h1,6-7,9,14H,8H2,2-4H3
InChIKeySMGLHWITDUMWSX-UHFFFAOYSA-N
XLogP2.95
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.95
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

5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
CID 113442881
2-ethynyl-N-(2-methylpropyl)aniline
CID 178134208
5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide
CID 82845990
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
5-chloro-N-ethyl-4-methyl-2-nitroaniline
CID 174646786
5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline
CID 102698897
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
3-(4,5-dimethyl-2-nitroanilino)propan-1-ol
CID 163261578
N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine
CID 107445565

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-4-methyl-N-(2-methylpropyl)-2-nitroaniline?
The IUPAC name of 5-ethynyl-4-methyl-N-(2-methylpropyl)-2-nitroaniline (CID 15461882) is 5-ethynyl-4-methyl-N-(2-methylpropyl)-2-nitroaniline.
What is the SMILES notation for 5-ethynyl-4-methyl-N-(2-methylpropyl)-2-nitroaniline?
The canonical SMILES for 5-ethynyl-4-methyl-N-(2-methylpropyl)-2-nitroaniline is C#Cc1cc(NCC(C)C)c([N+](=O)[O-])cc1C.
What is the InChIKey of 5-ethynyl-4-methyl-N-(2-methylpropyl)-2-nitroaniline?
The InChIKey is SMGLHWITDUMWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-5-11-7-12(14-8-9(2)3)13(15(16)17)6-10(11)4/h1,6-7,9,14H,8H2,2-4H3.
What are the key properties of 5-ethynyl-4-methyl-N-(2-methylpropyl)-2-nitroaniline?
5-ethynyl-4-methyl-N-(2-methylpropyl)-2-nitroaniline has a molecular weight of 232.28 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-4-methyl-N-(2-methylpropyl)-2-nitroaniline is sourced from PubChem (CID 15461882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).