3-(2-methoxyphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine

C16H22N4O — CID 80684219

IUPAC3-(2-methoxyphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine
SMILESCOc1ccccc1C1CC(NCCc2ncn(C)n2)C1
InChIInChI=1S/C16H22N4O/c1-20-11-18-16(19-20)7-8-17-13-9-12(10-13)14-5-3-4-6-15(14)21-2/h3-6,11-13,17H,7-10H2,1-2H3
InChIKeyHUIKDPLIBCLXJX-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.90
Rot. Bonds6

About 3-(2-methoxyphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine

3-(2-methoxyphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine (PubChem CID 80684219) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine
PubChem CID80684219
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name3-(2-methoxyphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine
SMILESCOc1ccccc1C1CC(NCCc2ncn(C)n2)C1
InChIInChI=1S/C16H22N4O/c1-20-11-18-16(19-20)7-8-17-13-9-12(10-13)14-5-3-4-6-15(14)21-2/h3-6,11-13,17H,7-10H2,1-2H3
InChIKeyHUIKDPLIBCLXJX-UHFFFAOYSA-N
XLogP1.90
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine?
The IUPAC name of 3-(2-methoxyphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine (CID 80684219) is 3-(2-methoxyphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine.
What is the SMILES notation for 3-(2-methoxyphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine?
The canonical SMILES for 3-(2-methoxyphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine is COc1ccccc1C1CC(NCCc2ncn(C)n2)C1.
What is the InChIKey of 3-(2-methoxyphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine?
The InChIKey is HUIKDPLIBCLXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-20-11-18-16(19-20)7-8-17-13-9-12(10-13)14-5-3-4-6-15(14)21-2/h3-6,11-13,17H,7-10H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine?
3-(2-methoxyphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine has a molecular weight of 286.38 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine is sourced from PubChem (CID 80684219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).