3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline

C17H20N6 — CID 94971698

IUPAC3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline
SMILESCCN(CC)c1ccc(-n2nnnc2-c2cccc(N)c2)cc1
InChIInChI=1S/C17H20N6/c1-3-22(4-2)15-8-10-16(11-9-15)23-17(19-20-21-23)13-6-5-7-14(18)12-13/h5-12H,3-4,18H2,1-2H3
InChIKeyWGVRMGBRLMCXTI-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.76
Rot. Bonds5

About 3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline

3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline (PubChem CID 94971698) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline
PubChem CID94971698
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline
SMILESCCN(CC)c1ccc(-n2nnnc2-c2cccc(N)c2)cc1
InChIInChI=1S/C17H20N6/c1-3-22(4-2)15-8-10-16(11-9-15)23-17(19-20-21-23)13-6-5-7-14(18)12-13/h5-12H,3-4,18H2,1-2H3
InChIKeyWGVRMGBRLMCXTI-UHFFFAOYSA-N
XLogP2.76
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[1-(3-methylphenyl)tetrazol-5-yl]aniline
CID 61352817
3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline
CID 82228202
3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline
CID 107622941
3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]aniline
CID 61351813
3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline
CID 107602999
3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline
CID 61354212
3-[1-(4-methoxy-3-nitrophenyl)tetrazol-5-yl]aniline
CID 94971699
3-[1-(5-bromo-2-methylphenyl)tetrazol-5-yl]aniline
CID 61354219
3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline
CID 61352616
3,5-bis(3-aminophenyl)-1,2,4-triazol-4-amine
CID 5302316
4-[1-(4-propylphenyl)tetrazol-5-yl]aniline
CID 61352802
3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline
CID 107593848

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline?
The IUPAC name of 3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline (CID 94971698) is 3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline.
What is the SMILES notation for 3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline?
The canonical SMILES for 3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline is CCN(CC)c1ccc(-n2nnnc2-c2cccc(N)c2)cc1.
What is the InChIKey of 3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline?
The InChIKey is WGVRMGBRLMCXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c1-3-22(4-2)15-8-10-16(11-9-15)23-17(19-20-21-23)13-6-5-7-14(18)12-13/h5-12H,3-4,18H2,1-2H3.
What are the key properties of 3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline?
3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline has a molecular weight of 308.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline is sourced from PubChem (CID 94971698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).