2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C14H27N3 — CID 19369328

IUPAC2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCN1CCCCC1CCC1CCCCC(N)=N1
InChIInChI=1S/C14H27N3/c1-17-11-5-4-7-13(17)10-9-12-6-2-3-8-14(15)16-12/h12-13H,2-11H2,1H3,(H2,15,16)
InChIKeyPCMFPAUBVGFTET-UHFFFAOYSA-N
MW237.39 g/mol
LogP2.55
Rot. Bonds3

About 2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 19369328) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID19369328
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCN1CCCCC1CCC1CCCCC(N)=N1
InChIInChI=1S/C14H27N3/c1-17-11-5-4-7-13(17)10-9-12-6-2-3-8-14(15)16-12/h12-13H,2-11H2,1H3,(H2,15,16)
InChIKeyPCMFPAUBVGFTET-UHFFFAOYSA-N
XLogP2.55
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of 2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 19369328) is 2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for 2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for 2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is CN1CCCCC1CCC1CCCCC(N)=N1.
What is the InChIKey of 2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is PCMFPAUBVGFTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-17-11-5-4-7-13(17)10-9-12-6-2-3-8-14(15)16-12/h12-13H,2-11H2,1H3,(H2,15,16).
What are the key properties of 2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 237.39 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 19369328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).