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

C13H17N5O — CID 63361668

IUPAC3-methyl-2-[1-(oxan-3-yl)tetrazol-5-yl]aniline
SMILESCc1cccc(N)c1-c1nnnn1C1CCCOC1
InChIInChI=1S/C13H17N5O/c1-9-4-2-6-11(14)12(9)13-15-16-17-18(13)10-5-3-7-19-8-10/h2,4,6,10H,3,5,7-8,14H2,1H3
InChIKeyLYRRUFPEUHVXAH-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.58
Rot. Bonds2

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

3-methyl-2-[1-(oxan-3-yl)tetrazol-5-yl]aniline (PubChem CID 63361668) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-methyl-2-[1-(oxan-3-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-methyl-2-[1-(oxan-3-yl)tetrazol-5-yl]aniline
PubChem CID63361668
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name3-methyl-2-[1-(oxan-3-yl)tetrazol-5-yl]aniline
SMILESCc1cccc(N)c1-c1nnnn1C1CCCOC1
InChIInChI=1S/C13H17N5O/c1-9-4-2-6-11(14)12(9)13-15-16-17-18(13)10-5-3-7-19-8-10/h2,4,6,10H,3,5,7-8,14H2,1H3
InChIKeyLYRRUFPEUHVXAH-UHFFFAOYSA-N
XLogP1.58
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[1-(oxan-3-yl)tetrazol-5-yl]aniline
CID 63361626
3-methyl-2-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline
CID 113467452
3-methyl-2-[1-(2-methyloxolan-3-yl)tetrazol-5-yl]aniline
CID 82736635
2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline
CID 61351467
4-[1-(oxolan-3-yl)tetrazol-5-yl]aniline
CID 80715215
3-(1-cycloheptyltetrazol-5-yl)-2-methylaniline
CID 61354468
4-methoxy-2-[1-(oxolan-3-yl)tetrazol-5-yl]aniline
CID 80714836
4-fluoro-3-[1-(oxolan-3-yl)tetrazol-5-yl]aniline
CID 80716220
2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline
CID 61377038
3-methoxy-5-[1-(oxolan-3-yl)tetrazol-5-yl]aniline
CID 81092444
3-chloro-2-[1-(2-methoxycyclopentyl)tetrazol-5-yl]aniline
CID 63663473
3,5-dimethyl-1-(oxan-3-yl)pyrazol-4-amine
CID 107134649

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-(oxan-3-yl)tetrazol-5-yl]aniline?
The IUPAC name of 3-methyl-2-[1-(oxan-3-yl)tetrazol-5-yl]aniline (CID 63361668) is 3-methyl-2-[1-(oxan-3-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-methyl-2-[1-(oxan-3-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-methyl-2-[1-(oxan-3-yl)tetrazol-5-yl]aniline is Cc1cccc(N)c1-c1nnnn1C1CCCOC1.
What is the InChIKey of 3-methyl-2-[1-(oxan-3-yl)tetrazol-5-yl]aniline?
The InChIKey is LYRRUFPEUHVXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9-4-2-6-11(14)12(9)13-15-16-17-18(13)10-5-3-7-19-8-10/h2,4,6,10H,3,5,7-8,14H2,1H3.
What are the key properties of 3-methyl-2-[1-(oxan-3-yl)tetrazol-5-yl]aniline?
3-methyl-2-[1-(oxan-3-yl)tetrazol-5-yl]aniline has a molecular weight of 259.31 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-(oxan-3-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 63361668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).