N-(1-cyclopropyl-2-methoxyethyl)-2,4-dimethyl-5-nitroaniline

C14H20N2O3 — CID 104757448

IUPACN-(1-cyclopropyl-2-methoxyethyl)-2,4-dimethyl-5-nitroaniline
SMILESCOCC(Nc1cc([N+](=O)[O-])c(C)cc1C)C1CC1
InChIInChI=1S/C14H20N2O3/c1-9-6-10(2)14(16(17)18)7-12(9)15-13(8-19-3)11-4-5-11/h6-7,11,13,15H,4-5,8H2,1-3H3
InChIKeyKDXPQDSZJIBIOA-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.05
Rot. Bonds6

About N-(1-cyclopropyl-2-methoxyethyl)-2,4-dimethyl-5-nitroaniline

N-(1-cyclopropyl-2-methoxyethyl)-2,4-dimethyl-5-nitroaniline (PubChem CID 104757448) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-(1-cyclopropyl-2-methoxyethyl)-2,4-dimethyl-5-nitroaniline.

Molecular Properties

Compound NameN-(1-cyclopropyl-2-methoxyethyl)-2,4-dimethyl-5-nitroaniline
PubChem CID104757448
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-(1-cyclopropyl-2-methoxyethyl)-2,4-dimethyl-5-nitroaniline
SMILESCOCC(Nc1cc([N+](=O)[O-])c(C)cc1C)C1CC1
InChIInChI=1S/C14H20N2O3/c1-9-6-10(2)14(16(17)18)7-12(9)15-13(8-19-3)11-4-5-11/h6-7,11,13,15H,4-5,8H2,1-3H3
InChIKeyKDXPQDSZJIBIOA-UHFFFAOYSA-N
XLogP3.05
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.05
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

N-(1-cyclopropyl-2-methoxyethyl)-2,5-dimethyl-4-nitroaniline
CID 103144895
N-(1-cyclopentylethyl)-2,5-dimethyl-4-nitroaniline
CID 103144991
2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline
CID 113456266
N-(1-cyclohexylethyl)-2,5-dimethyl-4-nitroaniline
CID 103145121
1-cyclopropyl-N-(4-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 79176066
1-cyclohexyl-N-(4-fluoro-5-methyl-2-nitrophenyl)ethane-1,2-diamine
CID 103594245
1-cyclopropyl-N-ethyl-2-(3-methyl-4-nitrophenyl)ethanamine
CID 63354874
4-N-(2,4-dimethyl-5-nitrophenyl)cyclohexane-1,4-diamine
CID 104757646
N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline
CID 104757636
2-(cyclopropylamino)-N-(2,4-dimethyl-5-nitrophenyl)acetamide
CID 115572270
2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline
CID 104757432
N-(2-cyclohexylethyl)-2,4-dimethyl-5-nitroaniline
CID 104757559

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropyl-2-methoxyethyl)-2,4-dimethyl-5-nitroaniline?
The IUPAC name of N-(1-cyclopropyl-2-methoxyethyl)-2,4-dimethyl-5-nitroaniline (CID 104757448) is N-(1-cyclopropyl-2-methoxyethyl)-2,4-dimethyl-5-nitroaniline.
What is the SMILES notation for N-(1-cyclopropyl-2-methoxyethyl)-2,4-dimethyl-5-nitroaniline?
The canonical SMILES for N-(1-cyclopropyl-2-methoxyethyl)-2,4-dimethyl-5-nitroaniline is COCC(Nc1cc([N+](=O)[O-])c(C)cc1C)C1CC1.
What is the InChIKey of N-(1-cyclopropyl-2-methoxyethyl)-2,4-dimethyl-5-nitroaniline?
The InChIKey is KDXPQDSZJIBIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-6-10(2)14(16(17)18)7-12(9)15-13(8-19-3)11-4-5-11/h6-7,11,13,15H,4-5,8H2,1-3H3.
What are the key properties of N-(1-cyclopropyl-2-methoxyethyl)-2,4-dimethyl-5-nitroaniline?
N-(1-cyclopropyl-2-methoxyethyl)-2,4-dimethyl-5-nitroaniline has a molecular weight of 264.32 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropyl-2-methoxyethyl)-2,4-dimethyl-5-nitroaniline is sourced from PubChem (CID 104757448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).