N-dodecyl-N-(2H-tetrazol-5-ylmethyl)aniline

C20H33N5 — CID 122191165

IUPACN-dodecyl-N-(2H-tetrazol-5-ylmethyl)aniline
SMILESCCCCCCCCCCCCN(Cc1nn[nH]n1)c1ccccc1
InChIInChI=1S/C20H33N5/c1-2-3-4-5-6-7-8-9-10-14-17-25(18-20-21-23-24-22-20)19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3,(H,21,22,23,24)
InChIKeyONZUNCHJJVCXET-UHFFFAOYSA-N
MW343.52 g/mol
LogP5.13
Rot. Bonds14

About N-dodecyl-N-(2H-tetrazol-5-ylmethyl)aniline

N-dodecyl-N-(2H-tetrazol-5-ylmethyl)aniline (PubChem CID 122191165) has the molecular formula C20H33N5 and a molecular weight of 343.52 g/mol. Its IUPAC name is N-dodecyl-N-(2H-tetrazol-5-ylmethyl)aniline.

Molecular Properties

Compound NameN-dodecyl-N-(2H-tetrazol-5-ylmethyl)aniline
PubChem CID122191165
Molecular FormulaC20H33N5
Molecular Weight343.52 g/mol
Exact Mass343.27
IUPAC NameN-dodecyl-N-(2H-tetrazol-5-ylmethyl)aniline
SMILESCCCCCCCCCCCCN(Cc1nn[nH]n1)c1ccccc1
InChIInChI=1S/C20H33N5/c1-2-3-4-5-6-7-8-9-10-14-17-25(18-20-21-23-24-22-20)19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3,(H,21,22,23,24)
InChIKeyONZUNCHJJVCXET-UHFFFAOYSA-N
XLogP5.13
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-dodecyl-N-(2H-tetrazol-5-ylmethyl)aniline?
The IUPAC name of N-dodecyl-N-(2H-tetrazol-5-ylmethyl)aniline (CID 122191165) is N-dodecyl-N-(2H-tetrazol-5-ylmethyl)aniline.
What is the SMILES notation for N-dodecyl-N-(2H-tetrazol-5-ylmethyl)aniline?
The canonical SMILES for N-dodecyl-N-(2H-tetrazol-5-ylmethyl)aniline is CCCCCCCCCCCCN(Cc1nn[nH]n1)c1ccccc1.
What is the InChIKey of N-dodecyl-N-(2H-tetrazol-5-ylmethyl)aniline?
The InChIKey is ONZUNCHJJVCXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5/c1-2-3-4-5-6-7-8-9-10-14-17-25(18-20-21-23-24-22-20)19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3,(H,21,22,23,24).
What are the key properties of N-dodecyl-N-(2H-tetrazol-5-ylmethyl)aniline?
N-dodecyl-N-(2H-tetrazol-5-ylmethyl)aniline has a molecular weight of 343.52 g/mol, XLogP of 5.13, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-N-(2H-tetrazol-5-ylmethyl)aniline is sourced from PubChem (CID 122191165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).