(4-bromo-3-chlorophenyl)-(5-ethylfuran-2-yl)methanamine

C13H13BrClNO — CID 81290852

IUPAC(4-bromo-3-chlorophenyl)-(5-ethylfuran-2-yl)methanamine
SMILESCCc1ccc(C(N)c2ccc(Br)c(Cl)c2)o1
InChIInChI=1S/C13H13BrClNO/c1-2-9-4-6-12(17-9)13(16)8-3-5-10(14)11(15)7-8/h3-7,13H,2,16H2,1H3
InChIKeyNPHPLTCWKQCUIA-UHFFFAOYSA-N
MW314.61 g/mol
LogP4.31
Rot. Bonds3

About (4-bromo-3-chlorophenyl)-(5-ethylfuran-2-yl)methanamine

(4-bromo-3-chlorophenyl)-(5-ethylfuran-2-yl)methanamine (PubChem CID 81290852) has the molecular formula C13H13BrClNO and a molecular weight of 314.61 g/mol. Its IUPAC name is (4-bromo-3-chlorophenyl)-(5-ethylfuran-2-yl)methanamine.

Molecular Properties

Compound Name(4-bromo-3-chlorophenyl)-(5-ethylfuran-2-yl)methanamine
PubChem CID81290852
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC Name(4-bromo-3-chlorophenyl)-(5-ethylfuran-2-yl)methanamine
SMILESCCc1ccc(C(N)c2ccc(Br)c(Cl)c2)o1
InChIInChI=1S/C13H13BrClNO/c1-2-9-4-6-12(17-9)13(16)8-3-5-10(14)11(15)7-8/h3-7,13H,2,16H2,1H3
InChIKeyNPHPLTCWKQCUIA-UHFFFAOYSA-N
XLogP4.31
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chlorophenyl)-(5-ethylfuran-2-yl)methanamine?
The IUPAC name of (4-bromo-3-chlorophenyl)-(5-ethylfuran-2-yl)methanamine (CID 81290852) is (4-bromo-3-chlorophenyl)-(5-ethylfuran-2-yl)methanamine.
What is the SMILES notation for (4-bromo-3-chlorophenyl)-(5-ethylfuran-2-yl)methanamine?
The canonical SMILES for (4-bromo-3-chlorophenyl)-(5-ethylfuran-2-yl)methanamine is CCc1ccc(C(N)c2ccc(Br)c(Cl)c2)o1.
What is the InChIKey of (4-bromo-3-chlorophenyl)-(5-ethylfuran-2-yl)methanamine?
The InChIKey is NPHPLTCWKQCUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO/c1-2-9-4-6-12(17-9)13(16)8-3-5-10(14)11(15)7-8/h3-7,13H,2,16H2,1H3.
What are the key properties of (4-bromo-3-chlorophenyl)-(5-ethylfuran-2-yl)methanamine?
(4-bromo-3-chlorophenyl)-(5-ethylfuran-2-yl)methanamine has a molecular weight of 314.61 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chlorophenyl)-(5-ethylfuran-2-yl)methanamine is sourced from PubChem (CID 81290852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).