N-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine

C15H16BrNO — CID 3113916

IUPACN-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine
SMILESC=CCC(NCc1ccccc1)c1ccc(Br)o1
InChIInChI=1S/C15H16BrNO/c1-2-6-13(14-9-10-15(16)18-14)17-11-12-7-4-3-5-8-12/h2-5,7-10,13,17H,1,6,11H2
InChIKeyCDTDMQXDJXKYOX-UHFFFAOYSA-N
MW306.20 g/mol
LogP4.45
Rot. Bonds6

About N-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine

N-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine (PubChem CID 3113916) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is N-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine.

Molecular Properties

Compound NameN-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine
PubChem CID3113916
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC NameN-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine
SMILESC=CCC(NCc1ccccc1)c1ccc(Br)o1
InChIInChI=1S/C15H16BrNO/c1-2-6-13(14-9-10-15(16)18-14)17-11-12-7-4-3-5-8-12/h2-5,7-10,13,17H,1,6,11H2
InChIKeyCDTDMQXDJXKYOX-UHFFFAOYSA-N
XLogP4.45
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine?
The IUPAC name of N-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine (CID 3113916) is N-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine.
What is the SMILES notation for N-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine?
The canonical SMILES for N-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine is C=CCC(NCc1ccccc1)c1ccc(Br)o1.
What is the InChIKey of N-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine?
The InChIKey is CDTDMQXDJXKYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c1-2-6-13(14-9-10-15(16)18-14)17-11-12-7-4-3-5-8-12/h2-5,7-10,13,17H,1,6,11H2.
What are the key properties of N-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine?
N-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine has a molecular weight of 306.20 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine is sourced from PubChem (CID 3113916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).