1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine

C13H12Cl2N2O3 — CID 43767841

IUPAC1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
SMILESCC(NCc1ccc([N+](=O)[O-])o1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2N2O3/c1-8(9-2-4-11(14)12(15)6-9)16-7-10-3-5-13(20-10)17(18)19/h2-6,8,16H,7H2,1H3
InChIKeyJZJUOQSQKVRSMF-UHFFFAOYSA-N
MW315.16 g/mol
LogP4.35
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine

1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine (PubChem CID 43767841) has the molecular formula C13H12Cl2N2O3 and a molecular weight of 315.16 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
PubChem CID43767841
Molecular FormulaC13H12Cl2N2O3
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
SMILESCC(NCc1ccc([N+](=O)[O-])o1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2N2O3/c1-8(9-2-4-11(14)12(15)6-9)16-7-10-3-5-13(20-10)17(18)19/h2-6,8,16H,7H2,1H3
InChIKeyJZJUOQSQKVRSMF-UHFFFAOYSA-N
XLogP4.35
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 54.35
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

1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 54863069
(1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 81348306
1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 43079998
1-(4-chlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43782164
1-(3,4-dichlorophenyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]ethanamine
CID 43079068
1-(2-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 43767868
1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 54952740
(3,4-dichlorophenyl)-(5-nitrofuran-2-yl)methanamine
CID 43384511
1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 82887406
1-(3,4-dichlorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 43078567
N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine
CID 63012785
4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol
CID 61245533

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine (CID 43767841) is 1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine is CC(NCc1ccc([N+](=O)[O-])o1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
The InChIKey is JZJUOQSQKVRSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3/c1-8(9-2-4-11(14)12(15)6-9)16-7-10-3-5-13(20-10)17(18)19/h2-6,8,16H,7H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine has a molecular weight of 315.16 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 43767841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).