N-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine

C14H16N2O3 — CID 106886933

IUPACN-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1occc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O3/c1-10(2)15-9-14-13(6-7-19-14)11-4-3-5-12(8-11)16(17)18/h3-8,10,15H,9H2,1-2H3
InChIKeyGNBYNBLEOBSOMX-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.35
Rot. Bonds5

About N-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine

N-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine (PubChem CID 106886933) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is N-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine
PubChem CID106886933
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC NameN-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1occc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O3/c1-10(2)15-9-14-13(6-7-19-14)11-4-3-5-12(8-11)16(17)18/h3-8,10,15H,9H2,1-2H3
InChIKeyGNBYNBLEOBSOMX-UHFFFAOYSA-N
XLogP3.35
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.35
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-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109227
N-[(3-methylfuran-2-yl)methyl]-3-nitroaniline
CID 115884754
3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62138573
N-methyl-1-[4-(3-nitrophenyl)thiophen-2-yl]methanamine
CID 54984954
3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 60849764
N-[[3-(2-methylthiophen-3-yl)furan-2-yl]methyl]propan-2-amine
CID 106888284
1-[5-(3-nitrophenyl)furan-2-yl]ethanol
CID 62499247
N-[[3-(2,3-dihydro-1-benzofuran-7-yl)furan-2-yl]methyl]propan-2-amine
CID 106888217
N-[(3-isoquinolin-8-ylfuran-2-yl)methyl]propan-2-amine
CID 106888298
N-methyl-1-[3-methyl-4-(3-nitrophenyl)phenyl]methanamine
CID 66479824
5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 8895133
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine (CID 106886933) is N-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine is CC(C)NCc1occc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine?
The InChIKey is GNBYNBLEOBSOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10(2)15-9-14-13(6-7-19-14)11-4-3-5-12(8-11)16(17)18/h3-8,10,15H,9H2,1-2H3.
What are the key properties of N-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine?
N-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine has a molecular weight of 260.29 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 106886933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).