N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine

C17H23N5O2 — CID 112941280

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine
SMILESCOc1ccc(CCNc2cnnc(N3CCCC3)n2)cc1OC
InChIInChI=1S/C17H23N5O2/c1-23-14-6-5-13(11-15(14)24-2)7-8-18-16-12-19-21-17(20-16)22-9-3-4-10-22/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,20,21)
InChIKeyYANUUXAYPMSNNZ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.14
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine (PubChem CID 112941280) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine
PubChem CID112941280
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine
SMILESCOc1ccc(CCNc2cnnc(N3CCCC3)n2)cc1OC
InChIInChI=1S/C17H23N5O2/c1-23-14-6-5-13(11-15(14)24-2)7-8-18-16-12-19-21-17(20-16)22-9-3-4-10-22/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,20,21)
InChIKeyYANUUXAYPMSNNZ-UHFFFAOYSA-N
XLogP2.14
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine
CID 112922536
N-(2-phenylethyl)-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine
CID 112941265
N-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112954337
N-[2-(4-methoxyphenoxy)ethyl]-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942061
5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940509
4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide
CID 112955931
3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112940896
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112910903
3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine
CID 112952831
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943156
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112896931
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954340

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine (CID 112941280) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine is COc1ccc(CCNc2cnnc(N3CCCC3)n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine?
The InChIKey is YANUUXAYPMSNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-23-14-6-5-13(11-15(14)24-2)7-8-18-16-12-19-21-17(20-16)22-9-3-4-10-22/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,20,21).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine has a molecular weight of 329.40 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine is sourced from PubChem (CID 112941280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).