3-methyl-2-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline

C13H17N5 — CID 113467452

IUPAC3-methyl-2-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline
SMILESCc1cccc(N)c1-c1nnnn1C1CC(C)C1
InChIInChI=1S/C13H17N5/c1-8-6-10(7-8)18-13(15-16-17-18)12-9(2)4-3-5-11(12)14/h3-5,8,10H,6-7,14H2,1-2H3
InChIKeyLCHZDCIACNRAPU-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.20
Rot. Bonds2

About 3-methyl-2-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline

3-methyl-2-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline (PubChem CID 113467452) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-methyl-2-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-methyl-2-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline
PubChem CID113467452
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name3-methyl-2-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline
SMILESCc1cccc(N)c1-c1nnnn1C1CC(C)C1
InChIInChI=1S/C13H17N5/c1-8-6-10(7-8)18-13(15-16-17-18)12-9(2)4-3-5-11(12)14/h3-5,8,10H,6-7,14H2,1-2H3
InChIKeyLCHZDCIACNRAPU-UHFFFAOYSA-N
XLogP2.20
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-methyl-2-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline (CID 113467452) is 3-methyl-2-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-methyl-2-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-methyl-2-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline is Cc1cccc(N)c1-c1nnnn1C1CC(C)C1.
What is the InChIKey of 3-methyl-2-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline?
The InChIKey is LCHZDCIACNRAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-8-6-10(7-8)18-13(15-16-17-18)12-9(2)4-3-5-11(12)14/h3-5,8,10H,6-7,14H2,1-2H3.
What are the key properties of 3-methyl-2-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline?
3-methyl-2-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline has a molecular weight of 243.31 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 113467452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).