1-[4-(azepan-1-yl)-2-methylbutyl]azepane

C17H34N2 — CID 15474179

IUPAC1-[4-(azepan-1-yl)-2-methylbutyl]azepane
SMILESCC(CCN1CCCCCC1)CN1CCCCCC1
InChIInChI=1S/C17H34N2/c1-17(16-19-13-8-4-5-9-14-19)10-15-18-11-6-2-3-7-12-18/h17H,2-16H2,1H3
InChIKeyQUMKELAHJAWNQP-UHFFFAOYSA-N
MW266.47 g/mol
LogP3.76
Rot. Bonds5

About 1-[4-(azepan-1-yl)-2-methylbutyl]azepane

1-[4-(azepan-1-yl)-2-methylbutyl]azepane (PubChem CID 15474179) has the molecular formula C17H34N2 and a molecular weight of 266.47 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-2-methylbutyl]azepane.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-2-methylbutyl]azepane
PubChem CID15474179
Molecular FormulaC17H34N2
Molecular Weight266.47 g/mol
Exact Mass266.27
IUPAC Name1-[4-(azepan-1-yl)-2-methylbutyl]azepane
SMILESCC(CCN1CCCCCC1)CN1CCCCCC1
InChIInChI=1S/C17H34N2/c1-17(16-19-13-8-4-5-9-14-19)10-15-18-11-6-2-3-7-12-18/h17H,2-16H2,1H3
InChIKeyQUMKELAHJAWNQP-UHFFFAOYSA-N
XLogP3.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-2-methylbutyl]azepane?
The IUPAC name of 1-[4-(azepan-1-yl)-2-methylbutyl]azepane (CID 15474179) is 1-[4-(azepan-1-yl)-2-methylbutyl]azepane.
What is the SMILES notation for 1-[4-(azepan-1-yl)-2-methylbutyl]azepane?
The canonical SMILES for 1-[4-(azepan-1-yl)-2-methylbutyl]azepane is CC(CCN1CCCCCC1)CN1CCCCCC1.
What is the InChIKey of 1-[4-(azepan-1-yl)-2-methylbutyl]azepane?
The InChIKey is QUMKELAHJAWNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2/c1-17(16-19-13-8-4-5-9-14-19)10-15-18-11-6-2-3-7-12-18/h17H,2-16H2,1H3.
What are the key properties of 1-[4-(azepan-1-yl)-2-methylbutyl]azepane?
1-[4-(azepan-1-yl)-2-methylbutyl]azepane has a molecular weight of 266.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-2-methylbutyl]azepane is sourced from PubChem (CID 15474179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).