4-octyl-N-(4-octylphenyl)-N-(2H-triazol-4-ylmethyl)aniline

C31H46N4 — CID 126601307

IUPAC4-octyl-N-(4-octylphenyl)-N-(2H-triazol-4-ylmethyl)aniline
SMILESCCCCCCCCc1ccc(N(Cc2cn[nH]n2)c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C31H46N4/c1-3-5-7-9-11-13-15-27-17-21-30(22-18-27)35(26-29-25-32-34-33-29)31-23-19-28(20-24-31)16-14-12-10-8-6-4-2/h17-25H,3-16,26H2,1-2H3,(H,32,33,34)
InChIKeyQOIPPWZRTROWTI-UHFFFAOYSA-N
MW474.74 g/mol
LogP8.95
Rot. Bonds18

About 4-octyl-N-(4-octylphenyl)-N-(2H-triazol-4-ylmethyl)aniline

4-octyl-N-(4-octylphenyl)-N-(2H-triazol-4-ylmethyl)aniline (PubChem CID 126601307) has the molecular formula C31H46N4 and a molecular weight of 474.74 g/mol. Its IUPAC name is 4-octyl-N-(4-octylphenyl)-N-(2H-triazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-octyl-N-(4-octylphenyl)-N-(2H-triazol-4-ylmethyl)aniline
PubChem CID126601307
Molecular FormulaC31H46N4
Molecular Weight474.74 g/mol
Exact Mass474.37
IUPAC Name4-octyl-N-(4-octylphenyl)-N-(2H-triazol-4-ylmethyl)aniline
SMILESCCCCCCCCc1ccc(N(Cc2cn[nH]n2)c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C31H46N4/c1-3-5-7-9-11-13-15-27-17-21-30(22-18-27)35(26-29-25-32-34-33-29)31-23-19-28(20-24-31)16-14-12-10-8-6-4-2/h17-25H,3-16,26H2,1-2H3,(H,32,33,34)
InChIKeyQOIPPWZRTROWTI-UHFFFAOYSA-N
XLogP8.95
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.74
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
4-[3-(4-methylphenyl)propyl]-2H-triazole
CID 155683255
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
4-heptyl-N,N-dimethylaniline
CID 20777180
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline
CID 141327378
2-hexyl-5-(4-pentylphenyl)pyridine
CID 86160726
2,5-bis(4-octylphenyl)pyridine
CID 139839621
1-butyl-4-nonylbenzene
CID 59545302
N,N-dichloro-4-hexylaniline
CID 87850897
4-heptyl-N,N-bis(phosphanyl)aniline
CID 169286189

Frequently Asked Questions

What is the IUPAC name of 4-octyl-N-(4-octylphenyl)-N-(2H-triazol-4-ylmethyl)aniline?
The IUPAC name of 4-octyl-N-(4-octylphenyl)-N-(2H-triazol-4-ylmethyl)aniline (CID 126601307) is 4-octyl-N-(4-octylphenyl)-N-(2H-triazol-4-ylmethyl)aniline.
What is the SMILES notation for 4-octyl-N-(4-octylphenyl)-N-(2H-triazol-4-ylmethyl)aniline?
The canonical SMILES for 4-octyl-N-(4-octylphenyl)-N-(2H-triazol-4-ylmethyl)aniline is CCCCCCCCc1ccc(N(Cc2cn[nH]n2)c2ccc(CCCCCCCC)cc2)cc1.
What is the InChIKey of 4-octyl-N-(4-octylphenyl)-N-(2H-triazol-4-ylmethyl)aniline?
The InChIKey is QOIPPWZRTROWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4/c1-3-5-7-9-11-13-15-27-17-21-30(22-18-27)35(26-29-25-32-34-33-29)31-23-19-28(20-24-31)16-14-12-10-8-6-4-2/h17-25H,3-16,26H2,1-2H3,(H,32,33,34).
What are the key properties of 4-octyl-N-(4-octylphenyl)-N-(2H-triazol-4-ylmethyl)aniline?
4-octyl-N-(4-octylphenyl)-N-(2H-triazol-4-ylmethyl)aniline has a molecular weight of 474.74 g/mol, XLogP of 8.95, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-N-(4-octylphenyl)-N-(2H-triazol-4-ylmethyl)aniline is sourced from PubChem (CID 126601307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).