N-[2-[5-(2-methylphenyl)-2H-triazol-4-yl]ethyl]dodecan-1-amine

C23H38N4 — CID 69434654

IUPACN-[2-[5-(2-methylphenyl)-2H-triazol-4-yl]ethyl]dodecan-1-amine
SMILESCCCCCCCCCCCCNCCc1n[nH]nc1-c1ccccc1C
InChIInChI=1S/C23H38N4/c1-3-4-5-6-7-8-9-10-11-14-18-24-19-17-22-23(26-27-25-22)21-16-13-12-15-20(21)2/h12-13,15-16,24H,3-11,14,17-19H2,1-2H3,(H,25,26,27)
InChIKeyOKXSODQCWQUYFZ-UHFFFAOYSA-N
MW370.59 g/mol
LogP5.83
Rot. Bonds15

About N-[2-[5-(2-methylphenyl)-2H-triazol-4-yl]ethyl]dodecan-1-amine

N-[2-[5-(2-methylphenyl)-2H-triazol-4-yl]ethyl]dodecan-1-amine (PubChem CID 69434654) has the molecular formula C23H38N4 and a molecular weight of 370.59 g/mol. Its IUPAC name is N-[2-[5-(2-methylphenyl)-2H-triazol-4-yl]ethyl]dodecan-1-amine.

Molecular Properties

Compound NameN-[2-[5-(2-methylphenyl)-2H-triazol-4-yl]ethyl]dodecan-1-amine
PubChem CID69434654
Molecular FormulaC23H38N4
Molecular Weight370.59 g/mol
Exact Mass370.31
IUPAC NameN-[2-[5-(2-methylphenyl)-2H-triazol-4-yl]ethyl]dodecan-1-amine
SMILESCCCCCCCCCCCCNCCc1n[nH]nc1-c1ccccc1C
InChIInChI=1S/C23H38N4/c1-3-4-5-6-7-8-9-10-11-14-18-24-19-17-22-23(26-27-25-22)21-16-13-12-15-20(21)2/h12-13,15-16,24H,3-11,14,17-19H2,1-2H3,(H,25,26,27)
InChIKeyOKXSODQCWQUYFZ-UHFFFAOYSA-N
XLogP5.83
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.59
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-[5-(2-methylphenyl)-2H-triazol-4-yl]ethyl]dodecan-1-amine?
The IUPAC name of N-[2-[5-(2-methylphenyl)-2H-triazol-4-yl]ethyl]dodecan-1-amine (CID 69434654) is N-[2-[5-(2-methylphenyl)-2H-triazol-4-yl]ethyl]dodecan-1-amine.
What is the SMILES notation for N-[2-[5-(2-methylphenyl)-2H-triazol-4-yl]ethyl]dodecan-1-amine?
The canonical SMILES for N-[2-[5-(2-methylphenyl)-2H-triazol-4-yl]ethyl]dodecan-1-amine is CCCCCCCCCCCCNCCc1n[nH]nc1-c1ccccc1C.
What is the InChIKey of N-[2-[5-(2-methylphenyl)-2H-triazol-4-yl]ethyl]dodecan-1-amine?
The InChIKey is OKXSODQCWQUYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4/c1-3-4-5-6-7-8-9-10-11-14-18-24-19-17-22-23(26-27-25-22)21-16-13-12-15-20(21)2/h12-13,15-16,24H,3-11,14,17-19H2,1-2H3,(H,25,26,27).
What are the key properties of N-[2-[5-(2-methylphenyl)-2H-triazol-4-yl]ethyl]dodecan-1-amine?
N-[2-[5-(2-methylphenyl)-2H-triazol-4-yl]ethyl]dodecan-1-amine has a molecular weight of 370.59 g/mol, XLogP of 5.83, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-methylphenyl)-2H-triazol-4-yl]ethyl]dodecan-1-amine is sourced from PubChem (CID 69434654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).