4-[3-(5-pyridin-3-yltetrazol-1-yl)propoxy]aniline

C15H16N6O — CID 84759851

IUPAC4-[3-(5-pyridin-3-yltetrazol-1-yl)propoxy]aniline
SMILESNc1ccc(OCCCn2nnnc2-c2cccnc2)cc1
InChIInChI=1S/C15H16N6O/c16-13-4-6-14(7-5-13)22-10-2-9-21-15(18-19-20-21)12-3-1-8-17-11-12/h1,3-8,11H,2,9-10,16H2
InChIKeyFNXJJZJZAITHTN-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.79
Rot. Bonds6

About 4-[3-(5-pyridin-3-yltetrazol-1-yl)propoxy]aniline

4-[3-(5-pyridin-3-yltetrazol-1-yl)propoxy]aniline (PubChem CID 84759851) has the molecular formula C15H16N6O and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[3-(5-pyridin-3-yltetrazol-1-yl)propoxy]aniline.

Molecular Properties

Compound Name4-[3-(5-pyridin-3-yltetrazol-1-yl)propoxy]aniline
PubChem CID84759851
Molecular FormulaC15H16N6O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name4-[3-(5-pyridin-3-yltetrazol-1-yl)propoxy]aniline
SMILESNc1ccc(OCCCn2nnnc2-c2cccnc2)cc1
InChIInChI=1S/C15H16N6O/c16-13-4-6-14(7-5-13)22-10-2-9-21-15(18-19-20-21)12-3-1-8-17-11-12/h1,3-8,11H,2,9-10,16H2
InChIKeyFNXJJZJZAITHTN-UHFFFAOYSA-N
XLogP1.79
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(5-pyridin-3-yltetrazol-1-yl)propan-1-ol
CID 84759515
5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole
CID 55108949
4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline
CID 82222473
4-(5-pyridin-4-yltetrazol-1-yl)butan-1-amine
CID 84758971
4-[2-[5-(2-methoxyethyl)tetrazol-1-yl]ethoxy]aniline
CID 84759861
3-(4-octoxyphenyl)pyridine
CID 90176946
4-[4-(triazol-1-yl)butoxy]aniline
CID 143536159
3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline
CID 82228486
3-[2-[5-(furan-2-yl)tetrazol-1-yl]ethoxy]aniline
CID 84759825
4-pyridin-3-ylaniline;dihydrochloride
CID 154574926
3,5-dipyridin-3-yl-1,2,4-triazol-4-amine
CID 2768013
[1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine
CID 94945102

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-pyridin-3-yltetrazol-1-yl)propoxy]aniline?
The IUPAC name of 4-[3-(5-pyridin-3-yltetrazol-1-yl)propoxy]aniline (CID 84759851) is 4-[3-(5-pyridin-3-yltetrazol-1-yl)propoxy]aniline.
What is the SMILES notation for 4-[3-(5-pyridin-3-yltetrazol-1-yl)propoxy]aniline?
The canonical SMILES for 4-[3-(5-pyridin-3-yltetrazol-1-yl)propoxy]aniline is Nc1ccc(OCCCn2nnnc2-c2cccnc2)cc1.
What is the InChIKey of 4-[3-(5-pyridin-3-yltetrazol-1-yl)propoxy]aniline?
The InChIKey is FNXJJZJZAITHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O/c16-13-4-6-14(7-5-13)22-10-2-9-21-15(18-19-20-21)12-3-1-8-17-11-12/h1,3-8,11H,2,9-10,16H2.
What are the key properties of 4-[3-(5-pyridin-3-yltetrazol-1-yl)propoxy]aniline?
4-[3-(5-pyridin-3-yltetrazol-1-yl)propoxy]aniline has a molecular weight of 296.33 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-pyridin-3-yltetrazol-1-yl)propoxy]aniline is sourced from PubChem (CID 84759851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).