N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine

C14H16N2O3 — CID 4973493

IUPACN-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C14H16N2O3/c1-2-9-15-10-13-7-8-14(19-13)11-3-5-12(6-4-11)16(17)18/h3-8,15H,2,9-10H2,1H3
InChIKeyBQSHEIWFPSWBCR-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.35
Rot. Bonds6

About N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine

N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine (PubChem CID 4973493) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
PubChem CID4973493
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC NameN-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C14H16N2O3/c1-2-9-15-10-13-7-8-14(19-13)11-3-5-12(6-4-11)16(17)18/h3-8,15H,2,9-10H2,1H3
InChIKeyBQSHEIWFPSWBCR-UHFFFAOYSA-N
XLogP3.35
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(4-Nitrophenyl)-2-furanyl]-(1-piperidinyl)methanone
CID 791428
N-[1-({[3-(dimethylamino)propyl]amino}carbonyl)-2-(5-{4-nitrophenyl}-2-furyl)vinyl]-4-methylbenzamide
CID 1719488
(4-Methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione
CID 931663
[5-(2-Nitrophenyl)furan-2-yl]-pyrrolidin-1-ylmethanethione
CID 1540853
N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-4-nitrobenzamide
CID 2567467
N-cyclohexyl-5-(3-nitrophenyl)furan-2-carboxamide
CID 2985947
N-cyclohexyl-5-(2-nitrophenyl)furan-2-carboxamide
CID 2990697
Azocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone
CID 25161713
N-(4-acetylphenyl)-5-nitrofuran-2-carboxamide
CID 773976
5-(4-Nitro-phenyl)-furan-2-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide
CID 4840026
[(Furan-2-carbonyl)-amino]-acetic acid 2-(4-nitro-phenyl)-2-oxo-ethyl ester
CID 2185288
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenyl)furan-2-carboxamide
CID 1424114

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine (CID 4973493) is N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine is CCCNCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine?
The InChIKey is BQSHEIWFPSWBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-9-15-10-13-7-8-14(19-13)11-3-5-12(6-4-11)16(17)18/h3-8,15H,2,9-10H2,1H3.
What are the key properties of N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine?
N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine has a molecular weight of 260.29 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 4973493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).