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

C13H14N2O3 — CID 112649053

IUPACN-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline
SMILESCc1cc(NCCc2ccco2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O3/c1-10-7-11(9-12(8-10)15(16)17)14-5-4-13-3-2-6-18-13/h2-3,6-9,14H,4-5H2,1H3
InChIKeyNPEWEPCCYFPOOH-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.15
Rot. Bonds5

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

N-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline (PubChem CID 112649053) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline
PubChem CID112649053
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline
SMILESCc1cc(NCCc2ccco2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O3/c1-10-7-11(9-12(8-10)15(16)17)14-5-4-13-3-2-6-18-13/h2-3,6-9,14H,4-5H2,1H3
InChIKeyNPEWEPCCYFPOOH-UHFFFAOYSA-N
XLogP3.15
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.15
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 N-[2-(furan-2-yl)ethyl]-3-methyl-5-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

3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80804045
N-[2-(furan-2-yl)ethyl]-3-nitro-5-propoxyaniline
CID 80732757
N-[2-(furan-2-yl)ethyl]-6-nitropyridin-3-amine
CID 60631962
4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
CID 55362529
N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine
CID 115981556
1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80799620
4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
CID 66112225
N-(2-ethoxyethyl)-3-methyl-5-nitroaniline
CID 112648993
1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454
N-[2-(furan-2-yl)ethyl]-N'-(4-nitrophenyl)oxamide
CID 7584723
N-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
CID 80723525
3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 112649015

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline (CID 112649053) is N-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline is Cc1cc(NCCc2ccco2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline?
The InChIKey is NPEWEPCCYFPOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-10-7-11(9-12(8-10)15(16)17)14-5-4-13-3-2-6-18-13/h2-3,6-9,14H,4-5H2,1H3.
What are the key properties of N-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline?
N-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline has a molecular weight of 246.27 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline is sourced from PubChem (CID 112649053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).