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

C16H22N4O — CID 63332494

IUPAC3-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine
SMILESCOc1cccc(C2CC(NCCc3nncn3C)C2)c1
InChIInChI=1S/C16H22N4O/c1-20-11-18-19-16(20)6-7-17-14-8-13(9-14)12-4-3-5-15(10-12)21-2/h3-5,10-11,13-14,17H,6-9H2,1-2H3
InChIKeyODCXTIMBSMVHRV-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.90
Rot. Bonds6

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

3-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine (PubChem CID 63332494) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine
PubChem CID63332494
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name3-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine
SMILESCOc1cccc(C2CC(NCCc3nncn3C)C2)c1
InChIInChI=1S/C16H22N4O/c1-20-11-18-19-16(20)6-7-17-14-8-13(9-14)12-4-3-5-15(10-12)21-2/h3-5,10-11,13-14,17H,6-9H2,1-2H3
InChIKeyODCXTIMBSMVHRV-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-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine?
The IUPAC name of 3-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine (CID 63332494) is 3-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine.
What is the SMILES notation for 3-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine?
The canonical SMILES for 3-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine is COc1cccc(C2CC(NCCc3nncn3C)C2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine?
The InChIKey is ODCXTIMBSMVHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-20-11-18-19-16(20)6-7-17-14-8-13(9-14)12-4-3-5-15(10-12)21-2/h3-5,10-11,13-14,17H,6-9H2,1-2H3.
What are the key properties of 3-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine?
3-(3-methoxyphenyl)-N-[2-(4-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-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine is sourced from PubChem (CID 63332494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).