2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline

C16H18N2O3 — CID 43719623

IUPAC2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline
SMILESCc1c(NCc2ccc(C3CC3C)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-10-8-13(10)16-7-6-12(21-16)9-17-14-4-3-5-15(11(14)2)18(19)20/h3-7,10,13,17H,8-9H2,1-2H3
InChIKeyOSHBXUFLEZRZPA-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.23
Rot. Bonds5

About 2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline

2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline (PubChem CID 43719623) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline
PubChem CID43719623
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline
SMILESCc1c(NCc2ccc(C3CC3C)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-10-8-13(10)16-7-6-12(21-16)9-17-14-4-3-5-15(11(14)2)18(19)20/h3-7,10,13,17H,8-9H2,1-2H3
InChIKeyOSHBXUFLEZRZPA-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'}

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Related Compounds

4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline
CID 43718665
2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline
CID 43719615
4-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline
CID 79753613
N,2-dimethyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-6-nitrobenzenesulfonamide
CID 98691157
N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline
CID 14182881
2,6-dichloro-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline
CID 65468961
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
3-bromo-2-(methoxymethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline
CID 61168138
4-chloro-2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline
CID 43093359
N-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline
CID 62344545
N-methyl-1-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methanamine
CID 7131899
2-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-3-nitroaniline
CID 63076052

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline?
The IUPAC name of 2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline (CID 43719623) is 2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline.
What is the SMILES notation for 2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline?
The canonical SMILES for 2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline is Cc1c(NCc2ccc(C3CC3C)o2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline?
The InChIKey is OSHBXUFLEZRZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-8-13(10)16-7-6-12(21-16)9-17-14-4-3-5-15(11(14)2)18(19)20/h3-7,10,13,17H,8-9H2,1-2H3.
What are the key properties of 2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline?
2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-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 2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline is sourced from PubChem (CID 43719623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).