1-N-[4-methyl-3-(tetrazol-1-yl)phenyl]cyclobutane-1,3-diamine

C12H16N6 — CID 80560812

IUPAC1-N-[4-methyl-3-(tetrazol-1-yl)phenyl]cyclobutane-1,3-diamine
SMILESCc1ccc(NC2CC(N)C2)cc1-n1cnnn1
InChIInChI=1S/C12H16N6/c1-8-2-3-10(15-11-4-9(13)5-11)6-12(8)18-7-14-16-17-18/h2-3,6-7,9,11,15H,4-5,13H2,1H3
InChIKeyBACYPQMPCOYXSY-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.87
Rot. Bonds3

About 1-N-[4-methyl-3-(tetrazol-1-yl)phenyl]cyclobutane-1,3-diamine

1-N-[4-methyl-3-(tetrazol-1-yl)phenyl]cyclobutane-1,3-diamine (PubChem CID 80560812) has the molecular formula C12H16N6 and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-N-[4-methyl-3-(tetrazol-1-yl)phenyl]cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[4-methyl-3-(tetrazol-1-yl)phenyl]cyclobutane-1,3-diamine
PubChem CID80560812
Molecular FormulaC12H16N6
Molecular Weight244.30 g/mol
Exact Mass244.14
IUPAC Name1-N-[4-methyl-3-(tetrazol-1-yl)phenyl]cyclobutane-1,3-diamine
SMILESCc1ccc(NC2CC(N)C2)cc1-n1cnnn1
InChIInChI=1S/C12H16N6/c1-8-2-3-10(15-11-4-9(13)5-11)6-12(8)18-7-14-16-17-18/h2-3,6-7,9,11,15H,4-5,13H2,1H3
InChIKeyBACYPQMPCOYXSY-UHFFFAOYSA-N
XLogP0.87
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-methyl-3-(tetrazol-1-yl)phenyl]cyclobutane-1,3-diamine?
The IUPAC name of 1-N-[4-methyl-3-(tetrazol-1-yl)phenyl]cyclobutane-1,3-diamine (CID 80560812) is 1-N-[4-methyl-3-(tetrazol-1-yl)phenyl]cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-[4-methyl-3-(tetrazol-1-yl)phenyl]cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-[4-methyl-3-(tetrazol-1-yl)phenyl]cyclobutane-1,3-diamine is Cc1ccc(NC2CC(N)C2)cc1-n1cnnn1.
What is the InChIKey of 1-N-[4-methyl-3-(tetrazol-1-yl)phenyl]cyclobutane-1,3-diamine?
The InChIKey is BACYPQMPCOYXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6/c1-8-2-3-10(15-11-4-9(13)5-11)6-12(8)18-7-14-16-17-18/h2-3,6-7,9,11,15H,4-5,13H2,1H3.
What are the key properties of 1-N-[4-methyl-3-(tetrazol-1-yl)phenyl]cyclobutane-1,3-diamine?
1-N-[4-methyl-3-(tetrazol-1-yl)phenyl]cyclobutane-1,3-diamine has a molecular weight of 244.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-methyl-3-(tetrazol-1-yl)phenyl]cyclobutane-1,3-diamine is sourced from PubChem (CID 80560812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).