1-ethyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine

C15H22N6 — CID 65073447

IUPAC1-ethyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine
SMILESCCN1CCCC(Nc2cccc(-c3nn[nH]n3)c2)CC1
InChIInChI=1S/C15H22N6/c1-2-21-9-4-7-13(8-10-21)16-14-6-3-5-12(11-14)15-17-19-20-18-15/h3,5-6,11,13,16H,2,4,7-10H2,1H3,(H,17,18,19,20)
InChIKeyCJZXPLKAJHZDCK-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.15
Rot. Bonds4

About 1-ethyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine

1-ethyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine (PubChem CID 65073447) has the molecular formula C15H22N6 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-ethyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine.

Molecular Properties

Compound Name1-ethyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine
PubChem CID65073447
Molecular FormulaC15H22N6
Molecular Weight286.38 g/mol
Exact Mass286.19
IUPAC Name1-ethyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine
SMILESCCN1CCCC(Nc2cccc(-c3nn[nH]n3)c2)CC1
InChIInChI=1S/C15H22N6/c1-2-21-9-4-7-13(8-10-21)16-14-6-3-5-12(11-14)15-17-19-20-18-15/h3,5-6,11,13,16H,2,4,7-10H2,1H3,(H,17,18,19,20)
InChIKeyCJZXPLKAJHZDCK-UHFFFAOYSA-N
XLogP2.15
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine?
The IUPAC name of 1-ethyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine (CID 65073447) is 1-ethyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine.
What is the SMILES notation for 1-ethyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine?
The canonical SMILES for 1-ethyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine is CCN1CCCC(Nc2cccc(-c3nn[nH]n3)c2)CC1.
What is the InChIKey of 1-ethyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine?
The InChIKey is CJZXPLKAJHZDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6/c1-2-21-9-4-7-13(8-10-21)16-14-6-3-5-12(11-14)15-17-19-20-18-15/h3,5-6,11,13,16H,2,4,7-10H2,1H3,(H,17,18,19,20).
What are the key properties of 1-ethyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine?
1-ethyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine has a molecular weight of 286.38 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine is sourced from PubChem (CID 65073447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).