3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline

C13H18N2O3 — CID 115885984

IUPAC3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
SMILESCCOc1cc(NCC2CC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-3-18-13-7-11(4-5-12(13)15(16)17)14-8-10-6-9(10)2/h4-5,7,9-10,14H,3,6,8H2,1-2H3
InChIKeyLTAOTMKLCLAZEQ-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.06
Rot. Bonds6

About 3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline

3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline (PubChem CID 115885984) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
PubChem CID115885984
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
SMILESCCOc1cc(NCC2CC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-3-18-13-7-11(4-5-12(13)15(16)17)14-8-10-6-9(10)2/h4-5,7,9-10,14H,3,6,8H2,1-2H3
InChIKeyLTAOTMKLCLAZEQ-UHFFFAOYSA-N
XLogP3.06
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787
N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline
CID 99815952
N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
CID 115677849
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline
CID 103549409
3-ethoxy-N-(4-methylcyclohexyl)-4-nitroaniline
CID 63670246
3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
CID 79083323
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 115669367
N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline
CID 103731175

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline?
The IUPAC name of 3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline (CID 115885984) is 3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline?
The canonical SMILES for 3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline is CCOc1cc(NCC2CC2C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline?
The InChIKey is LTAOTMKLCLAZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-18-13-7-11(4-5-12(13)15(16)17)14-8-10-6-9(10)2/h4-5,7,9-10,14H,3,6,8H2,1-2H3.
What are the key properties of 3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline?
3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline has a molecular weight of 250.30 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline is sourced from PubChem (CID 115885984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).