3-(2-phenylpyrrolidin-1-yl)azepane

C16H24N2 — CID 114218538

IUPAC3-(2-phenylpyrrolidin-1-yl)azepane
SMILESc1ccc(C2CCCN2C2CCCCNC2)cc1
InChIInChI=1S/C16H24N2/c1-2-7-14(8-3-1)16-10-6-12-18(16)15-9-4-5-11-17-13-15/h1-3,7-8,15-17H,4-6,9-13H2
InChIKeyLADVOGKIVSYKFD-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.97
Rot. Bonds2

About 3-(2-phenylpyrrolidin-1-yl)azepane

3-(2-phenylpyrrolidin-1-yl)azepane (PubChem CID 114218538) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 3-(2-phenylpyrrolidin-1-yl)azepane.

Molecular Properties

Compound Name3-(2-phenylpyrrolidin-1-yl)azepane
PubChem CID114218538
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name3-(2-phenylpyrrolidin-1-yl)azepane
SMILESc1ccc(C2CCCN2C2CCCCNC2)cc1
InChIInChI=1S/C16H24N2/c1-2-7-14(8-3-1)16-10-6-12-18(16)15-9-4-5-11-17-13-15/h1-3,7-8,15-17H,4-6,9-13H2
InChIKeyLADVOGKIVSYKFD-UHFFFAOYSA-N
XLogP2.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylpyrrolidin-1-yl)azepane?
The IUPAC name of 3-(2-phenylpyrrolidin-1-yl)azepane (CID 114218538) is 3-(2-phenylpyrrolidin-1-yl)azepane.
What is the SMILES notation for 3-(2-phenylpyrrolidin-1-yl)azepane?
The canonical SMILES for 3-(2-phenylpyrrolidin-1-yl)azepane is c1ccc(C2CCCN2C2CCCCNC2)cc1.
What is the InChIKey of 3-(2-phenylpyrrolidin-1-yl)azepane?
The InChIKey is LADVOGKIVSYKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-2-7-14(8-3-1)16-10-6-12-18(16)15-9-4-5-11-17-13-15/h1-3,7-8,15-17H,4-6,9-13H2.
What are the key properties of 3-(2-phenylpyrrolidin-1-yl)azepane?
3-(2-phenylpyrrolidin-1-yl)azepane has a molecular weight of 244.38 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylpyrrolidin-1-yl)azepane is sourced from PubChem (CID 114218538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).