N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline

C14H20N2O2 — CID 64501556

IUPACN-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline
SMILESCCC1CCC(Nc2ccc([N+](=O)[O-])c(C)c2)C1
InChIInChI=1S/C14H20N2O2/c1-3-11-4-5-13(9-11)15-12-6-7-14(16(17)18)10(2)8-12/h6-8,11,13,15H,3-5,9H2,1-2H3
InChIKeyYIZVNCIOGLBOMW-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.89
Rot. Bonds4

About N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline

N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline (PubChem CID 64501556) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline
PubChem CID64501556
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline
SMILESCCC1CCC(Nc2ccc([N+](=O)[O-])c(C)c2)C1
InChIInChI=1S/C14H20N2O2/c1-3-11-4-5-13(9-11)15-12-6-7-14(16(17)18)10(2)8-12/h6-8,11,13,15H,3-5,9H2,1-2H3
InChIKeyYIZVNCIOGLBOMW-UHFFFAOYSA-N
XLogP3.89
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.89
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

4-(3-methyl-4-nitroanilino)cyclohexan-1-ol
CID 43381665
3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448438
4-methyl-N-(3-methyl-4-nitrophenyl)cycloheptan-1-amine
CID 65080487
3-chloro-N-(3-ethylcyclopentyl)-4-methylaniline
CID 64502448
N-(3-ethylcyclopentyl)-3-iodo-4-methylaniline
CID 64502521
1-methyl-N-(3-methyl-4-nitrophenyl)piperidin-3-amine
CID 61211811
4-ethyl-N-(4-ethyl-3-nitrophenyl)cycloheptan-1-amine
CID 65083573
1-[(3S)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131333
1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131332
3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline
CID 61012733
2-bromo-N-(4-ethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104815054
1-cyclopentyl-N-(3-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133320329

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline?
The IUPAC name of N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline (CID 64501556) is N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline.
What is the SMILES notation for N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline?
The canonical SMILES for N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline is CCC1CCC(Nc2ccc([N+](=O)[O-])c(C)c2)C1.
What is the InChIKey of N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline?
The InChIKey is YIZVNCIOGLBOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-11-4-5-13(9-11)15-12-6-7-14(16(17)18)10(2)8-12/h6-8,11,13,15H,3-5,9H2,1-2H3.
What are the key properties of N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline?
N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline has a molecular weight of 248.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline is sourced from PubChem (CID 64501556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).