3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline

C12H15N5O2 — CID 61351622

IUPAC3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline
SMILESNc1cccc(-c2nnnn2CC2COCCO2)c1
InChIInChI=1S/C12H15N5O2/c13-10-3-1-2-9(6-10)12-14-15-16-17(12)7-11-8-18-4-5-19-11/h1-3,6,11H,4-5,7-8,13H2
InChIKeyNEDBTZFIJCMEBO-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.34
Rot. Bonds3

About 3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline

3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline (PubChem CID 61351622) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline
PubChem CID61351622
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline
SMILESNc1cccc(-c2nnnn2CC2COCCO2)c1
InChIInChI=1S/C12H15N5O2/c13-10-3-1-2-9(6-10)12-14-15-16-17(12)7-11-8-18-4-5-19-11/h1-3,6,11H,4-5,7-8,13H2
InChIKeyNEDBTZFIJCMEBO-UHFFFAOYSA-N
XLogP0.34
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-2,4-dimethylaniline
CID 102706333
3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline
CID 114109267
3-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]aniline
CID 82228482
4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline
CID 55014530
3-[1-[(1-methylcyclopentyl)methyl]tetrazol-5-yl]aniline
CID 63829431
3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline
CID 104765247
5-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)tetrazole
CID 62735881
[4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]phenyl]methanamine
CID 82228450
3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline
CID 82228486
3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline
CID 61410113
4-fluoro-3-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline
CID 61351652
2-methoxy-4-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline
CID 104784567

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline (CID 61351622) is 3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline is Nc1cccc(-c2nnnn2CC2COCCO2)c1.
What is the InChIKey of 3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline?
The InChIKey is NEDBTZFIJCMEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c13-10-3-1-2-9(6-10)12-14-15-16-17(12)7-11-8-18-4-5-19-11/h1-3,6,11H,4-5,7-8,13H2.
What are the key properties of 3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline?
3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline has a molecular weight of 261.28 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61351622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).