1-[5-(2-bromo-3-chlorophenyl)furan-2-yl]-N-propylpropan-1-amine

C16H19BrClNO — CID 103481081

IUPAC1-[5-(2-bromo-3-chlorophenyl)furan-2-yl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1ccc(-c2cccc(Cl)c2Br)o1
InChIInChI=1S/C16H19BrClNO/c1-3-10-19-13(4-2)15-9-8-14(20-15)11-6-5-7-12(18)16(11)17/h5-9,13,19H,3-4,10H2,1-2H3
InChIKeyNYMCLJCHRFTCQE-UHFFFAOYSA-N
MW356.69 g/mol
LogP5.81
Rot. Bonds6

About 1-[5-(2-bromo-3-chlorophenyl)furan-2-yl]-N-propylpropan-1-amine

1-[5-(2-bromo-3-chlorophenyl)furan-2-yl]-N-propylpropan-1-amine (PubChem CID 103481081) has the molecular formula C16H19BrClNO and a molecular weight of 356.69 g/mol. Its IUPAC name is 1-[5-(2-bromo-3-chlorophenyl)furan-2-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(2-bromo-3-chlorophenyl)furan-2-yl]-N-propylpropan-1-amine
PubChem CID103481081
Molecular FormulaC16H19BrClNO
Molecular Weight356.69 g/mol
Exact Mass355.03
IUPAC Name1-[5-(2-bromo-3-chlorophenyl)furan-2-yl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1ccc(-c2cccc(Cl)c2Br)o1
InChIInChI=1S/C16H19BrClNO/c1-3-10-19-13(4-2)15-9-8-14(20-15)11-6-5-7-12(18)16(11)17/h5-9,13,19H,3-4,10H2,1-2H3
InChIKeyNYMCLJCHRFTCQE-UHFFFAOYSA-N
XLogP5.81
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.69
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-3-chlorophenyl)furan-2-yl]-N-propylpropan-1-amine?
The IUPAC name of 1-[5-(2-bromo-3-chlorophenyl)furan-2-yl]-N-propylpropan-1-amine (CID 103481081) is 1-[5-(2-bromo-3-chlorophenyl)furan-2-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 1-[5-(2-bromo-3-chlorophenyl)furan-2-yl]-N-propylpropan-1-amine?
The canonical SMILES for 1-[5-(2-bromo-3-chlorophenyl)furan-2-yl]-N-propylpropan-1-amine is CCCNC(CC)c1ccc(-c2cccc(Cl)c2Br)o1.
What is the InChIKey of 1-[5-(2-bromo-3-chlorophenyl)furan-2-yl]-N-propylpropan-1-amine?
The InChIKey is NYMCLJCHRFTCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNO/c1-3-10-19-13(4-2)15-9-8-14(20-15)11-6-5-7-12(18)16(11)17/h5-9,13,19H,3-4,10H2,1-2H3.
What are the key properties of 1-[5-(2-bromo-3-chlorophenyl)furan-2-yl]-N-propylpropan-1-amine?
1-[5-(2-bromo-3-chlorophenyl)furan-2-yl]-N-propylpropan-1-amine has a molecular weight of 356.69 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromo-3-chlorophenyl)furan-2-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 103481081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).