3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline

C12H17N5O — CID 113386681

IUPAC3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline
SMILESCCC(C)n1nnnc1-c1cccc(N)c1OC
InChIInChI=1S/C12H17N5O/c1-4-8(2)17-12(14-15-16-17)9-6-5-7-10(13)11(9)18-3/h5-8H,4,13H2,1-3H3
InChIKeyITSNACKRXUQGIL-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.90
Rot. Bonds4

About 3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline

3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline (PubChem CID 113386681) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline.

Molecular Properties

Compound Name3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline
PubChem CID113386681
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline
SMILESCCC(C)n1nnnc1-c1cccc(N)c1OC
InChIInChI=1S/C12H17N5O/c1-4-8(2)17-12(14-15-16-17)9-6-5-7-10(13)11(9)18-3/h5-8H,4,13H2,1-3H3
InChIKeyITSNACKRXUQGIL-UHFFFAOYSA-N
XLogP1.90
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.90
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-(1-butan-2-yltetrazol-5-yl)-3-methoxyaniline
CID 81414304
2-(1-butan-2-yltetrazol-5-yl)-3-ethoxyaniline
CID 81414386
3-[1-(3-ethylpentan-2-yl)tetrazol-5-yl]-2-methylaniline
CID 63837713
2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline
CID 61478494
2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline
CID 112580505
3-methoxy-2-[1-(5-methylhexan-2-yl)tetrazol-5-yl]aniline
CID 81397001
2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 115936272
4,5-dimethoxy-2-(1-pentan-3-yltetrazol-5-yl)aniline
CID 61377736
2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline
CID 64604925
4-methoxy-2-[1-(3-methylpentan-2-yl)tetrazol-5-yl]aniline
CID 61464186
2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline
CID 115936270
2-(1-hexan-2-yltetrazol-5-yl)-3-methylaniline
CID 55049972

Frequently Asked Questions

What is the IUPAC name of 3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline?
The IUPAC name of 3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline (CID 113386681) is 3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline.
What is the SMILES notation for 3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline?
The canonical SMILES for 3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline is CCC(C)n1nnnc1-c1cccc(N)c1OC.
What is the InChIKey of 3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline?
The InChIKey is ITSNACKRXUQGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-4-8(2)17-12(14-15-16-17)9-6-5-7-10(13)11(9)18-3/h5-8H,4,13H2,1-3H3.
What are the key properties of 3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline?
3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline has a molecular weight of 247.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline is sourced from PubChem (CID 113386681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).