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

C13H13ClN2O3 — CID 63085115

IUPAC1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine
SMILESCC(N)Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C13H13ClN2O3/c1-8(15)6-10-3-5-13(19-10)11-4-2-9(16(17)18)7-12(11)14/h2-5,7-8H,6,15H2,1H3
InChIKeyGXSQJLPAVVHUTB-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.40
Rot. Bonds4

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

1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine (PubChem CID 63085115) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine.

Molecular Properties

Compound Name1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine
PubChem CID63085115
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine
SMILESCC(N)Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C13H13ClN2O3/c1-8(15)6-10-3-5-13(19-10)11-4-2-9(16(17)18)7-12(11)14/h2-5,7-8H,6,15H2,1H3
InChIKeyGXSQJLPAVVHUTB-UHFFFAOYSA-N
XLogP3.40
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.40
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

1-[5-(2-chloro-4-fluorophenyl)furan-2-yl]propan-2-amine
CID 63085980
1-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine
CID 63084607
2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
CID 122044068
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine
CID 119107901
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-ethoxyethanamine
CID 119108100
1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine
CID 120781925
1-[5-(2,3-dichlorophenyl)furan-2-yl]propan-2-amine
CID 55180544
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine
CID 119107664
N-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide
CID 119107890
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882407
4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide
CID 119108321
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-amine
CID 63196953

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine?
The IUPAC name of 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine (CID 63085115) is 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine.
What is the SMILES notation for 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine?
The canonical SMILES for 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine is CC(N)Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine?
The InChIKey is GXSQJLPAVVHUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-8(15)6-10-3-5-13(19-10)11-4-2-9(16(17)18)7-12(11)14/h2-5,7-8H,6,15H2,1H3.
What are the key properties of 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine?
1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine has a molecular weight of 280.71 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine is sourced from PubChem (CID 63085115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).