4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline

C16H18N2O3 — CID 43718665

IUPAC4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline
SMILESCc1ccc(NCc2ccc(C3CC3C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-10-3-5-14(15(7-10)18(19)20)17-9-12-4-6-16(21-12)13-8-11(13)2/h3-7,11,13,17H,8-9H2,1-2H3
InChIKeyTYTIYSPAFJXRPL-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.23
Rot. Bonds5

About 4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline

4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline (PubChem CID 43718665) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline
PubChem CID43718665
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline
SMILESCc1ccc(NCc2ccc(C3CC3C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-10-3-5-14(15(7-10)18(19)20)17-9-12-4-6-16(21-12)13-8-11(13)2/h3-7,11,13,17H,8-9H2,1-2H3
InChIKeyTYTIYSPAFJXRPL-UHFFFAOYSA-N
XLogP4.23
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.23
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'}

Analyze 4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline
CID 43719623
4-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline
CID 79753613
4-chloro-2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline
CID 43093359
4-bromo-2-ethyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline
CID 81292277
4-methyl-2-nitro-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]aniline
CID 133341024
N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-methylsulfanylaniline
CID 43683366
4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile
CID 107797227
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol
CID 62345637
4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
CID 62845590
4-bromo-N-[(5-bromofuran-2-yl)methyl]-2-nitroaniline
CID 43746586
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline?
The IUPAC name of 4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline (CID 43718665) is 4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline.
What is the SMILES notation for 4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline?
The canonical SMILES for 4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline is Cc1ccc(NCc2ccc(C3CC3C)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline?
The InChIKey is TYTIYSPAFJXRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-3-5-14(15(7-10)18(19)20)17-9-12-4-6-16(21-12)13-8-11(13)2/h3-7,11,13,17H,8-9H2,1-2H3.
What are the key properties of 4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline?
4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline has a molecular weight of 286.33 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline is sourced from PubChem (CID 43718665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).