3-[(5-bromofuran-2-yl)methylamino]-3-(oxan-4-yl)propanamide

C13H19BrN2O3 — CID 91652750

IUPAC3-[(5-bromofuran-2-yl)methylamino]-3-(oxan-4-yl)propanamide
SMILESNC(=O)CC(NCc1ccc(Br)o1)C1CCOCC1
InChIInChI=1S/C13H19BrN2O3/c14-12-2-1-10(19-12)8-16-11(7-13(15)17)9-3-5-18-6-4-9/h1-2,9,11,16H,3-8H2,(H2,15,17)
InChIKeyLHYYWRWFIXSOQH-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.80
Rot. Bonds6

About 3-[(5-bromofuran-2-yl)methylamino]-3-(oxan-4-yl)propanamide

3-[(5-bromofuran-2-yl)methylamino]-3-(oxan-4-yl)propanamide (PubChem CID 91652750) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-yl)methylamino]-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name3-[(5-bromofuran-2-yl)methylamino]-3-(oxan-4-yl)propanamide
PubChem CID91652750
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name3-[(5-bromofuran-2-yl)methylamino]-3-(oxan-4-yl)propanamide
SMILESNC(=O)CC(NCc1ccc(Br)o1)C1CCOCC1
InChIInChI=1S/C13H19BrN2O3/c14-12-2-1-10(19-12)8-16-11(7-13(15)17)9-3-5-18-6-4-9/h1-2,9,11,16H,3-8H2,(H2,15,17)
InChIKeyLHYYWRWFIXSOQH-UHFFFAOYSA-N
XLogP1.80
TPSA77.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-yl)methylamino]-3-(oxan-4-yl)propanamide?
The IUPAC name of 3-[(5-bromofuran-2-yl)methylamino]-3-(oxan-4-yl)propanamide (CID 91652750) is 3-[(5-bromofuran-2-yl)methylamino]-3-(oxan-4-yl)propanamide.
What is the SMILES notation for 3-[(5-bromofuran-2-yl)methylamino]-3-(oxan-4-yl)propanamide?
The canonical SMILES for 3-[(5-bromofuran-2-yl)methylamino]-3-(oxan-4-yl)propanamide is NC(=O)CC(NCc1ccc(Br)o1)C1CCOCC1.
What is the InChIKey of 3-[(5-bromofuran-2-yl)methylamino]-3-(oxan-4-yl)propanamide?
The InChIKey is LHYYWRWFIXSOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c14-12-2-1-10(19-12)8-16-11(7-13(15)17)9-3-5-18-6-4-9/h1-2,9,11,16H,3-8H2,(H2,15,17).
What are the key properties of 3-[(5-bromofuran-2-yl)methylamino]-3-(oxan-4-yl)propanamide?
3-[(5-bromofuran-2-yl)methylamino]-3-(oxan-4-yl)propanamide has a molecular weight of 331.21 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-2-yl)methylamino]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 91652750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).