1-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine

C13H13N3O5 — CID 63084607

IUPAC1-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine
SMILESCC(N)Cc1ccc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H13N3O5/c1-8(14)4-12-2-3-13(21-12)9-5-10(15(17)18)7-11(6-9)16(19)20/h2-3,5-8H,4,14H2,1H3
InChIKeyCRSQCLQLUAWSAL-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.65
Rot. Bonds5

About 1-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine

1-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine (PubChem CID 63084607) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine.

Molecular Properties

Compound Name1-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine
PubChem CID63084607
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name1-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine
SMILESCC(N)Cc1ccc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H13N3O5/c1-8(14)4-12-2-3-13(21-12)9-5-10(15(17)18)7-11(6-9)16(19)20/h2-3,5-8H,4,14H2,1H3
InChIKeyCRSQCLQLUAWSAL-UHFFFAOYSA-N
XLogP2.65
TPSA125.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine
CID 63085115
1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]propan-2-amine
CID 170865096
5-[3-nitro-5-(5-sulfanylfuran-2-yl)phenyl]furan-2-thiol
CID 171919178
1-[5-(4-bromo-3-methoxyphenyl)furan-2-yl]propan-2-amine
CID 107622701
1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine
CID 62757546
ethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate
CID 170885336
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
butyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium
CID 7443225
1-[5-(3-nitrophenyl)furan-2-yl]ethanol
CID 62499247
2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid
CID 122036952
1-[2-(4-nitrophenyl)pyrimidin-4-yl]propan-2-amine
CID 62746794
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine?
The IUPAC name of 1-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine (CID 63084607) is 1-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine.
What is the SMILES notation for 1-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine?
The canonical SMILES for 1-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine is CC(N)Cc1ccc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)o1.
What is the InChIKey of 1-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine?
The InChIKey is CRSQCLQLUAWSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-8(14)4-12-2-3-13(21-12)9-5-10(15(17)18)7-11(6-9)16(19)20/h2-3,5-8H,4,14H2,1H3.
What are the key properties of 1-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine?
1-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine has a molecular weight of 291.26 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine is sourced from PubChem (CID 63084607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).