N,N-dimethyl-2-[3-(7-methyltridecan-7-yl)-1,2,4-triazol-1-yl]ethanamine

C20H40N4 — CID 154968143

IUPACN,N-dimethyl-2-[3-(7-methyltridecan-7-yl)-1,2,4-triazol-1-yl]ethanamine
SMILESCCCCCCC(C)(CCCCCC)c1ncn(CCN(C)C)n1
InChIInChI=1S/C20H40N4/c1-6-8-10-12-14-20(3,15-13-11-9-7-2)19-21-18-24(22-19)17-16-23(4)5/h18H,6-17H2,1-5H3
InChIKeyINURUGDLXUJGPK-UHFFFAOYSA-N
MW336.57 g/mol
LogP5.04
Rot. Bonds14

About N,N-dimethyl-2-[3-(7-methyltridecan-7-yl)-1,2,4-triazol-1-yl]ethanamine

N,N-dimethyl-2-[3-(7-methyltridecan-7-yl)-1,2,4-triazol-1-yl]ethanamine (PubChem CID 154968143) has the molecular formula C20H40N4 and a molecular weight of 336.57 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-(7-methyltridecan-7-yl)-1,2,4-triazol-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-(7-methyltridecan-7-yl)-1,2,4-triazol-1-yl]ethanamine
PubChem CID154968143
Molecular FormulaC20H40N4
Molecular Weight336.57 g/mol
Exact Mass336.33
IUPAC NameN,N-dimethyl-2-[3-(7-methyltridecan-7-yl)-1,2,4-triazol-1-yl]ethanamine
SMILESCCCCCCC(C)(CCCCCC)c1ncn(CCN(C)C)n1
InChIInChI=1S/C20H40N4/c1-6-8-10-12-14-20(3,15-13-11-9-7-2)19-21-18-24(22-19)17-16-23(4)5/h18H,6-17H2,1-5H3
InChIKeyINURUGDLXUJGPK-UHFFFAOYSA-N
XLogP5.04
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.57
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-2-[3-(7-methyltridecan-7-yl)-1,2,4-triazol-1-yl]ethanamine with MolForge

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Related Compounds

3-(5-methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole
CID 138574772
5-fluoro-2-(6-methyldodecan-6-yl)pyrimidine
CID 130435856
1-methyl-5-(7-methyltetradecan-7-yl)-1,2,4-triazole
CID 170409875
3-hexyl-N,N,3-trimethylnonan-1-amine
CID 167121945
1-octyl-1,2,4-triazol-3-amine
CID 60911063
1-hexyl-1,2,4-triazol-3-amine
CID 60910939
3-(3-methylnonan-3-yl)-1,2,4-thiadiazole
CID 166645014
(1-octyl-1,2,4-triazol-3-yl)methanol
CID 156537747
5-ethyl-4-methyl-2-(5-methyldodecan-5-yl)pyrimidine
CID 139524806
5-fluoro-1,4-dimethyl-3-(6-methyldodecan-6-yl)pyrazole
CID 146376862
5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146376882
3-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N,N-dimethylpropan-1-amine
CID 114526595

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-(7-methyltridecan-7-yl)-1,2,4-triazol-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[3-(7-methyltridecan-7-yl)-1,2,4-triazol-1-yl]ethanamine (CID 154968143) is N,N-dimethyl-2-[3-(7-methyltridecan-7-yl)-1,2,4-triazol-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[3-(7-methyltridecan-7-yl)-1,2,4-triazol-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[3-(7-methyltridecan-7-yl)-1,2,4-triazol-1-yl]ethanamine is CCCCCCC(C)(CCCCCC)c1ncn(CCN(C)C)n1.
What is the InChIKey of N,N-dimethyl-2-[3-(7-methyltridecan-7-yl)-1,2,4-triazol-1-yl]ethanamine?
The InChIKey is INURUGDLXUJGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4/c1-6-8-10-12-14-20(3,15-13-11-9-7-2)19-21-18-24(22-19)17-16-23(4)5/h18H,6-17H2,1-5H3.
What are the key properties of N,N-dimethyl-2-[3-(7-methyltridecan-7-yl)-1,2,4-triazol-1-yl]ethanamine?
N,N-dimethyl-2-[3-(7-methyltridecan-7-yl)-1,2,4-triazol-1-yl]ethanamine has a molecular weight of 336.57 g/mol, XLogP of 5.04, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-(7-methyltridecan-7-yl)-1,2,4-triazol-1-yl]ethanamine is sourced from PubChem (CID 154968143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).