4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline

C14H16N2O3 — CID 43718730

IUPAC4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
SMILESCc1ccc(NC(C)c2ccc(C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O3/c1-9-4-6-12(13(8-9)16(17)18)15-11(3)14-7-5-10(2)19-14/h4-8,11,15H,1-3H3
InChIKeyRVUCTTACOMFIEQ-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.98
Rot. Bonds4

About 4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline

4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline (PubChem CID 43718730) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
PubChem CID43718730
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
SMILESCc1ccc(NC(C)c2ccc(C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O3/c1-9-4-6-12(13(8-9)16(17)18)15-11(3)14-7-5-10(2)19-14/h4-8,11,15H,1-3H3
InChIKeyRVUCTTACOMFIEQ-UHFFFAOYSA-N
XLogP3.98
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.98
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-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline
CID 104652507
N-[2-methoxy-1-(5-methylfuran-2-yl)ethyl]-4-methyl-2-nitroaniline
CID 133346825
5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 66101615
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 102605008
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43025707
2,5-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 43196557
5-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-4-nitropyridin-2-amine
CID 83268567
N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine
CID 43025717
2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline
CID 43719162
N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718677
1-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-4-nitropyrazol-3-amine
CID 103079768

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline (CID 43718730) is 4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline is Cc1ccc(NC(C)c2ccc(C)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline?
The InChIKey is RVUCTTACOMFIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-4-6-12(13(8-9)16(17)18)15-11(3)14-7-5-10(2)19-14/h4-8,11,15H,1-3H3.
What are the key properties of 4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline?
4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline has a molecular weight of 260.29 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 43718730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).