1-[5-(3-bromophenyl)furan-2-yl]-3-(dimethylamino)propan-1-one

C15H16BrNO2 — CID 19908533

IUPAC1-[5-(3-bromophenyl)furan-2-yl]-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)c1ccc(-c2cccc(Br)c2)o1
InChIInChI=1S/C15H16BrNO2/c1-17(2)9-8-13(18)15-7-6-14(19-15)11-4-3-5-12(16)10-11/h3-7,10H,8-9H2,1-2H3
InChIKeyPNKCVXMJFHTMKD-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.84
Rot. Bonds5

About 1-[5-(3-bromophenyl)furan-2-yl]-3-(dimethylamino)propan-1-one

1-[5-(3-bromophenyl)furan-2-yl]-3-(dimethylamino)propan-1-one (PubChem CID 19908533) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 1-[5-(3-bromophenyl)furan-2-yl]-3-(dimethylamino)propan-1-one.

Molecular Properties

Compound Name1-[5-(3-bromophenyl)furan-2-yl]-3-(dimethylamino)propan-1-one
PubChem CID19908533
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name1-[5-(3-bromophenyl)furan-2-yl]-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)c1ccc(-c2cccc(Br)c2)o1
InChIInChI=1S/C15H16BrNO2/c1-17(2)9-8-13(18)15-7-6-14(19-15)11-4-3-5-12(16)10-11/h3-7,10H,8-9H2,1-2H3
InChIKeyPNKCVXMJFHTMKD-UHFFFAOYSA-N
XLogP3.84
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromophenyl)furan-2-yl]-3-(dimethylamino)propan-1-one?
The IUPAC name of 1-[5-(3-bromophenyl)furan-2-yl]-3-(dimethylamino)propan-1-one (CID 19908533) is 1-[5-(3-bromophenyl)furan-2-yl]-3-(dimethylamino)propan-1-one.
What is the SMILES notation for 1-[5-(3-bromophenyl)furan-2-yl]-3-(dimethylamino)propan-1-one?
The canonical SMILES for 1-[5-(3-bromophenyl)furan-2-yl]-3-(dimethylamino)propan-1-one is CN(C)CCC(=O)c1ccc(-c2cccc(Br)c2)o1.
What is the InChIKey of 1-[5-(3-bromophenyl)furan-2-yl]-3-(dimethylamino)propan-1-one?
The InChIKey is PNKCVXMJFHTMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-17(2)9-8-13(18)15-7-6-14(19-15)11-4-3-5-12(16)10-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 1-[5-(3-bromophenyl)furan-2-yl]-3-(dimethylamino)propan-1-one?
1-[5-(3-bromophenyl)furan-2-yl]-3-(dimethylamino)propan-1-one has a molecular weight of 322.20 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromophenyl)furan-2-yl]-3-(dimethylamino)propan-1-one is sourced from PubChem (CID 19908533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).