2-[3-(furan-2-yl)propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C13H20N2O — CID 140986435

IUPAC2-[3-(furan-2-yl)propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESNC1=NC(CCCc2ccco2)CCCC1
InChIInChI=1S/C13H20N2O/c14-13-9-2-1-5-11(15-13)6-3-7-12-8-4-10-16-12/h4,8,10-11H,1-3,5-7,9H2,(H2,14,15)
InChIKeyVDSFUEXFLUVMSY-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.90
Rot. Bonds4

About 2-[3-(furan-2-yl)propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

2-[3-(furan-2-yl)propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 140986435) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name2-[3-(furan-2-yl)propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID140986435
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name2-[3-(furan-2-yl)propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESNC1=NC(CCCc2ccco2)CCCC1
InChIInChI=1S/C13H20N2O/c14-13-9-2-1-5-11(15-13)6-3-7-12-8-4-10-16-12/h4,8,10-11H,1-3,5-7,9H2,(H2,14,15)
InChIKeyVDSFUEXFLUVMSY-UHFFFAOYSA-N
XLogP2.90
TPSA51.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-yl)propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of 2-[3-(furan-2-yl)propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 140986435) is 2-[3-(furan-2-yl)propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for 2-[3-(furan-2-yl)propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for 2-[3-(furan-2-yl)propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is NC1=NC(CCCc2ccco2)CCCC1.
What is the InChIKey of 2-[3-(furan-2-yl)propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is VDSFUEXFLUVMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c14-13-9-2-1-5-11(15-13)6-3-7-12-8-4-10-16-12/h4,8,10-11H,1-3,5-7,9H2,(H2,14,15).
What are the key properties of 2-[3-(furan-2-yl)propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
2-[3-(furan-2-yl)propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 220.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-yl)propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 140986435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).