N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine

C16H24N4O — CID 80685309

IUPACN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine
SMILESCCCOc1ccc(C(C)NCCc2ncn(C)n2)cc1
InChIInChI=1S/C16H24N4O/c1-4-11-21-15-7-5-14(6-8-15)13(2)17-10-9-16-18-12-20(3)19-16/h5-8,12-13,17H,4,9-11H2,1-3H3
InChIKeySSBUOJVTUVOFMT-UHFFFAOYSA-N
MW288.40 g/mol
LogP2.50
Rot. Bonds8

About N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine (PubChem CID 80685309) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine
PubChem CID80685309
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine
SMILESCCCOc1ccc(C(C)NCCc2ncn(C)n2)cc1
InChIInChI=1S/C16H24N4O/c1-4-11-21-15-7-5-14(6-8-15)13(2)17-10-9-16-18-12-20(3)19-16/h5-8,12-13,17H,4,9-11H2,1-3H3
InChIKeySSBUOJVTUVOFMT-UHFFFAOYSA-N
XLogP2.50
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 80681550
1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 80681094
4-[1-(4-propoxyphenyl)ethylamino]butan-2-ol
CID 64913817
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)ethanamine
CID 103907028
5-methoxy-N-[1-(4-propoxyphenyl)ethyl]pentan-1-amine
CID 103779924
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-(4-propoxyphenyl)ethanamine
CID 63238910
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(4-propoxyphenyl)ethanamine
CID 103777249
1,3-dimethyl-N-[1-(4-propoxyphenyl)ethyl]pyrazol-4-amine
CID 104955808
1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine
CID 80680678
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 80684230
2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine
CID 80681632
2-N,2-N-dimethyl-1-N-[1-(4-propoxyphenyl)ethyl]propane-1,2-diamine
CID 54912857

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine?
The IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine (CID 80685309) is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine.
What is the SMILES notation for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine?
The canonical SMILES for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine is CCCOc1ccc(C(C)NCCc2ncn(C)n2)cc1.
What is the InChIKey of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine?
The InChIKey is SSBUOJVTUVOFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-4-11-21-15-7-5-14(6-8-15)13(2)17-10-9-16-18-12-20(3)19-16/h5-8,12-13,17H,4,9-11H2,1-3H3.
What are the key properties of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine?
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine has a molecular weight of 288.40 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine is sourced from PubChem (CID 80685309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).