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

C14H16N2O3 — CID 102605008

IUPAC3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
SMILESCc1ccc(C(C)Nc2cccc(C)c2[N+](=O)[O-])o1
InChIInChI=1S/C14H16N2O3/c1-9-5-4-6-12(14(9)16(17)18)15-11(3)13-8-7-10(2)19-13/h4-8,11,15H,1-3H3
InChIKeyUMOOONZTNFUFIJ-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.98
Rot. Bonds4

About 3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline

3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline (PubChem CID 102605008) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
PubChem CID102605008
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
SMILESCc1ccc(C(C)Nc2cccc(C)c2[N+](=O)[O-])o1
InChIInChI=1S/C14H16N2O3/c1-9-5-4-6-12(14(9)16(17)18)15-11(3)13-8-7-10(2)19-13/h4-8,11,15H,1-3H3
InChIKeyUMOOONZTNFUFIJ-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

3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 102604991
N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline
CID 102605128
4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 43718730
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline
CID 102605183
5-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-4-nitropyridin-2-amine
CID 83268567
3-(3-methyl-2-nitroanilino)butan-1-ol
CID 102605197
4-(3-methyl-2-nitroanilino)pentan-2-ol
CID 102606014
2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline
CID 43719162
2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43025707
6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 112726541
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 62477045
2,3-difluoro-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 61077155

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline?
The IUPAC name of 3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline (CID 102605008) is 3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline is Cc1ccc(C(C)Nc2cccc(C)c2[N+](=O)[O-])o1.
What is the InChIKey of 3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline?
The InChIKey is UMOOONZTNFUFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-5-4-6-12(14(9)16(17)18)15-11(3)13-8-7-10(2)19-13/h4-8,11,15H,1-3H3.
What are the key properties of 3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline?
3-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 3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 102605008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).