4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline

C13H17N5O — CID 55014530

IUPAC4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline
SMILESNc1ccc(-c2nnnn2CC2CCCCO2)cc1
InChIInChI=1S/C13H17N5O/c14-11-6-4-10(5-7-11)13-15-16-17-18(13)9-12-3-1-2-8-19-12/h4-7,12H,1-3,8-9,14H2
InChIKeyNECLVEIAMPUORG-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.49
Rot. Bonds3

About 4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline

4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline (PubChem CID 55014530) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline
PubChem CID55014530
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline
SMILESNc1ccc(-c2nnnn2CC2CCCCO2)cc1
InChIInChI=1S/C13H17N5O/c14-11-6-4-10(5-7-11)13-15-16-17-18(13)9-12-3-1-2-8-19-12/h4-7,12H,1-3,8-9,14H2
InChIKeyNECLVEIAMPUORG-UHFFFAOYSA-N
XLogP1.49
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.49
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

[4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]phenyl]methanamine
CID 82228450
4-fluoro-3-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline
CID 61351652
4-[1-[(1,1-dioxothiolan-2-yl)methyl]tetrazol-5-yl]aniline
CID 81040691
4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline
CID 62131984
3-fluoro-5-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline
CID 106003127
1-[1-(oxan-2-ylmethyl)tetrazol-5-yl]ethanamine
CID 103085687
N-[[1-(oxan-2-ylmethyl)tetrazol-5-yl]methyl]cyclopropanamine
CID 62763114
3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline
CID 61351622
4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]aniline
CID 63328036
4-fluoro-2-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline
CID 106003099
5-cyclopentylsulfanyl-1-[[(2R)-oxolan-2-yl]methyl]tetrazole
CID 95691699
4-(1-prop-2-enyltetrazol-5-yl)aniline
CID 82228472

Frequently Asked Questions

What is the IUPAC name of 4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline?
The IUPAC name of 4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline (CID 55014530) is 4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline is Nc1ccc(-c2nnnn2CC2CCCCO2)cc1.
What is the InChIKey of 4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline?
The InChIKey is NECLVEIAMPUORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c14-11-6-4-10(5-7-11)13-15-16-17-18(13)9-12-3-1-2-8-19-12/h4-7,12H,1-3,8-9,14H2.
What are the key properties of 4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline?
4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline has a molecular weight of 259.31 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 55014530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).