1-[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]ethanamine

C13H13ClN2O3 — CID 104668279

IUPAC1-[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]ethanamine
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1-c1ccc(C(C)N)o1
InChIInChI=1S/C13H13ClN2O3/c1-7-5-11(16(17)18)10(14)6-9(7)13-4-3-12(19-13)8(2)15/h3-6,8H,15H2,1-2H3
InChIKeyUGTALCWOUVAVNS-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.84
Rot. Bonds3

About 1-[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]ethanamine

1-[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]ethanamine (PubChem CID 104668279) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 1-[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]ethanamine
PubChem CID104668279
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name1-[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]ethanamine
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1-c1ccc(C(C)N)o1
InChIInChI=1S/C13H13ClN2O3/c1-7-5-11(16(17)18)10(14)6-9(7)13-4-3-12(19-13)8(2)15/h3-6,8H,15H2,1-2H3
InChIKeyUGTALCWOUVAVNS-UHFFFAOYSA-N
XLogP3.84
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.84
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-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]propan-1-ol
CID 104668330
1-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethanol
CID 103145667
1-[5-(2-chloro-4-methylphenyl)furan-2-yl]ethanamine
CID 62498412
(4Z)-2-(2-bromophenyl)-4-[[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19669602
(1R)-1-(3-chloro-4-nitrophenyl)ethanamine
CID 96955788
(NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
CID 56736970
N-(3,4-dichlorophenyl)-1-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methanimine
CID 5137705
5-(2,4-dimethyl-5-nitrophenyl)furan-2-carbaldehyde
CID 3470512
5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843
1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine
CID 63085115
(1S)-1-(3-methyl-4-nitrophenyl)ethanamine
CID 96955481
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]ethanamine?
The IUPAC name of 1-[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]ethanamine (CID 104668279) is 1-[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]ethanamine.
What is the SMILES notation for 1-[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]ethanamine?
The canonical SMILES for 1-[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]ethanamine is Cc1cc([N+](=O)[O-])c(Cl)cc1-c1ccc(C(C)N)o1.
What is the InChIKey of 1-[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]ethanamine?
The InChIKey is UGTALCWOUVAVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-7-5-11(16(17)18)10(14)6-9(7)13-4-3-12(19-13)8(2)15/h3-6,8H,15H2,1-2H3.
What are the key properties of 1-[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]ethanamine?
1-[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]ethanamine has a molecular weight of 280.71 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]ethanamine is sourced from PubChem (CID 104668279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).