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

C14H20N6 — CID 65070524

IUPAC1-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine
SMILESCN1CCCC(Nc2cccc(-c3nn[nH]n3)c2)CC1
InChIInChI=1S/C14H20N6/c1-20-8-3-6-12(7-9-20)15-13-5-2-4-11(10-13)14-16-18-19-17-14/h2,4-5,10,12,15H,3,6-9H2,1H3,(H,16,17,18,19)
InChIKeyAOGJQZQOQXTKSD-UHFFFAOYSA-N
MW272.36 g/mol
LogP1.76
Rot. Bonds3

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

1-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine (PubChem CID 65070524) has the molecular formula C14H20N6 and a molecular weight of 272.36 g/mol. Its IUPAC name is 1-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine.

Molecular Properties

Compound Name1-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine
PubChem CID65070524
Molecular FormulaC14H20N6
Molecular Weight272.36 g/mol
Exact Mass272.17
IUPAC Name1-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine
SMILESCN1CCCC(Nc2cccc(-c3nn[nH]n3)c2)CC1
InChIInChI=1S/C14H20N6/c1-20-8-3-6-12(7-9-20)15-13-5-2-4-11(10-13)14-16-18-19-17-14/h2,4-5,10,12,15H,3,6-9H2,1H3,(H,16,17,18,19)
InChIKeyAOGJQZQOQXTKSD-UHFFFAOYSA-N
XLogP1.76
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine?
The IUPAC name of 1-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine (CID 65070524) is 1-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine.
What is the SMILES notation for 1-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine?
The canonical SMILES for 1-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine is CN1CCCC(Nc2cccc(-c3nn[nH]n3)c2)CC1.
What is the InChIKey of 1-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine?
The InChIKey is AOGJQZQOQXTKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6/c1-20-8-3-6-12(7-9-20)15-13-5-2-4-11(10-13)14-16-18-19-17-14/h2,4-5,10,12,15H,3,6-9H2,1H3,(H,16,17,18,19).
What are the key properties of 1-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine?
1-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine has a molecular weight of 272.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]azepan-4-amine is sourced from PubChem (CID 65070524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).