N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

C13H18N4O2 — CID 103886550

IUPACN-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCOc1ccc(CNC(C)c2ncn[nH]2)c(OC)c1
InChIInChI=1S/C13H18N4O2/c1-9(13-15-8-16-17-13)14-7-10-4-5-11(18-2)6-12(10)19-3/h4-6,8-9,14H,7H2,1-3H3,(H,15,16,17)
InChIKeyRKIQPHJIQXLGNE-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.67
Rot. Bonds6

About N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 103886550) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID103886550
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCOc1ccc(CNC(C)c2ncn[nH]2)c(OC)c1
InChIInChI=1S/C13H18N4O2/c1-9(13-15-8-16-17-13)14-7-10-4-5-11(18-2)6-12(10)19-3/h4-6,8-9,14H,7H2,1-3H3,(H,15,16,17)
InChIKeyRKIQPHJIQXLGNE-UHFFFAOYSA-N
XLogP1.67
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 113346006
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103952905
1-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]ethanamine
CID 43079660
N-[(2,4-dimethoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
CID 65360353
2,5-dimethoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103943250
N-(2,4-dimethoxyphenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanediamide
CID 50971628
N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106282271
(1R)-N-[(2,4-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine
CID 30624473
N-[(2,4-dimethoxyphenyl)methyl]-1-phenylethanamine;oxalic acid
CID 17052931
N-[(2,4-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43182657
1-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]ethanamine
CID 43400133
methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
CID 103952914

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 103886550) is N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is COc1ccc(CNC(C)c2ncn[nH]2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is RKIQPHJIQXLGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-9(13-15-8-16-17-13)14-7-10-4-5-11(18-2)6-12(10)19-3/h4-6,8-9,14H,7H2,1-3H3,(H,15,16,17).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 262.31 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 103886550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).