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

C16H25N5 — CID 122191163

IUPACN-octyl-N-(2H-tetrazol-5-ylmethyl)aniline
SMILESCCCCCCCCN(Cc1nn[nH]n1)c1ccccc1
InChIInChI=1S/C16H25N5/c1-2-3-4-5-6-10-13-21(14-16-17-19-20-18-16)15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3,(H,17,18,19,20)
InChIKeyPKKMVMYMHPPUAM-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.57
Rot. Bonds10

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

N-octyl-N-(2H-tetrazol-5-ylmethyl)aniline (PubChem CID 122191163) has the molecular formula C16H25N5 and a molecular weight of 287.41 g/mol. Its IUPAC name is N-octyl-N-(2H-tetrazol-5-ylmethyl)aniline.

Molecular Properties

Compound NameN-octyl-N-(2H-tetrazol-5-ylmethyl)aniline
PubChem CID122191163
Molecular FormulaC16H25N5
Molecular Weight287.41 g/mol
Exact Mass287.21
IUPAC NameN-octyl-N-(2H-tetrazol-5-ylmethyl)aniline
SMILESCCCCCCCCN(Cc1nn[nH]n1)c1ccccc1
InChIInChI=1S/C16H25N5/c1-2-3-4-5-6-10-13-21(14-16-17-19-20-18-16)15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3,(H,17,18,19,20)
InChIKeyPKKMVMYMHPPUAM-UHFFFAOYSA-N
XLogP3.57
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.57
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-octyl-N-(2H-tetrazol-5-ylmethyl)aniline?
The IUPAC name of N-octyl-N-(2H-tetrazol-5-ylmethyl)aniline (CID 122191163) is N-octyl-N-(2H-tetrazol-5-ylmethyl)aniline.
What is the SMILES notation for N-octyl-N-(2H-tetrazol-5-ylmethyl)aniline?
The canonical SMILES for N-octyl-N-(2H-tetrazol-5-ylmethyl)aniline is CCCCCCCCN(Cc1nn[nH]n1)c1ccccc1.
What is the InChIKey of N-octyl-N-(2H-tetrazol-5-ylmethyl)aniline?
The InChIKey is PKKMVMYMHPPUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5/c1-2-3-4-5-6-10-13-21(14-16-17-19-20-18-16)15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3,(H,17,18,19,20).
What are the key properties of N-octyl-N-(2H-tetrazol-5-ylmethyl)aniline?
N-octyl-N-(2H-tetrazol-5-ylmethyl)aniline has a molecular weight of 287.41 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-N-(2H-tetrazol-5-ylmethyl)aniline is sourced from PubChem (CID 122191163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).