4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline

C18H16N2O3 — CID 956234

IUPAC4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline
SMILESCc1ccc(NCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C18H16N2O3/c1-13-2-6-15(7-3-13)19-12-17-10-11-18(23-17)14-4-8-16(9-5-14)20(21)22/h2-11,19H,12H2,1H3
InChIKeyFARHZRJMLNOGFX-UHFFFAOYSA-N
MW308.34 g/mol
LogP4.78
Rot. Bonds5

About 4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline

4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline (PubChem CID 956234) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline
PubChem CID956234
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline
SMILESCc1ccc(NCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C18H16N2O3/c1-13-2-6-15(7-3-13)19-12-17-10-11-18(23-17)14-4-8-16(9-5-14)20(21)22/h2-11,19H,12H2,1H3
InChIKeyFARHZRJMLNOGFX-UHFFFAOYSA-N
XLogP4.78
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 54.78
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-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17057138
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
CID 4973493
1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol
CID 4724984
4-methyl-N-[[5-[(4-methylanilino)methyl]furan-2-yl]methyl]aniline
CID 155533033
2-methoxy-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline
CID 956268
4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid
CID 17056083
N-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3-thiazol-2-amine
CID 4976351
methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate
CID 43222339
2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid
CID 61024313
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline?
The IUPAC name of 4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline (CID 956234) is 4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline.
What is the SMILES notation for 4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline?
The canonical SMILES for 4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline is Cc1ccc(NCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of 4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline?
The InChIKey is FARHZRJMLNOGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-13-2-6-15(7-3-13)19-12-17-10-11-18(23-17)14-4-8-16(9-5-14)20(21)22/h2-11,19H,12H2,1H3.
What are the key properties of 4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline?
4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline has a molecular weight of 308.34 g/mol, XLogP of 4.78, 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-(4-nitrophenyl)furan-2-yl]methyl]aniline is sourced from PubChem (CID 956234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).