1-benzylazepane

C13H19N — CID 10954328

IUPAC1-benzylazepane
SMILESc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C13H19N/c1-2-7-11-14(10-6-1)12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyPTIVSZNNOUZBKM-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.06
Rot. Bonds2

About 1-benzylazepane

1-benzylazepane (PubChem CID 10954328) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 1-benzylazepane.

Molecular Properties

Compound Name1-benzylazepane
PubChem CID10954328
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name1-benzylazepane
SMILESc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C13H19N/c1-2-7-11-14(10-6-1)12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyPTIVSZNNOUZBKM-UHFFFAOYSA-N
XLogP3.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzylazepane?
The IUPAC name of 1-benzylazepane (CID 10954328) is 1-benzylazepane.
What is the SMILES notation for 1-benzylazepane?
The canonical SMILES for 1-benzylazepane is c1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 1-benzylazepane?
The InChIKey is PTIVSZNNOUZBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-2-7-11-14(10-6-1)12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2.
What are the key properties of 1-benzylazepane?
1-benzylazepane has a molecular weight of 189.30 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylazepane is sourced from PubChem (CID 10954328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).