N-[(4-chloro-2-methoxyphenyl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine

C13H17ClN4O — CID 146104284

IUPACN-[(4-chloro-2-methoxyphenyl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCOc1cc(Cl)ccc1CNC(C)c1ncnn1C
InChIInChI=1S/C13H17ClN4O/c1-9(13-16-8-17-18(13)2)15-7-10-4-5-11(14)6-12(10)19-3/h4-6,8-9,15H,7H2,1-3H3
InChIKeyBIQWTPVTKKMZOA-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.33
Rot. Bonds5

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

N-[(4-chloro-2-methoxyphenyl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 146104284) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is N-[(4-chloro-2-methoxyphenyl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-methoxyphenyl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID146104284
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC NameN-[(4-chloro-2-methoxyphenyl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCOc1cc(Cl)ccc1CNC(C)c1ncnn1C
InChIInChI=1S/C13H17ClN4O/c1-9(13-16-8-17-18(13)2)15-7-10-4-5-11(14)6-12(10)19-3/h4-6,8-9,15H,7H2,1-3H3
InChIKeyBIQWTPVTKKMZOA-UHFFFAOYSA-N
XLogP2.33
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-[(4-chloro-2-methoxyphenyl)methyl]-1-N-propan-2-ylpropane-1,2-diamine
CID 113407375
N-[[2-(ethoxymethyl)phenyl]methyl]-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 166263473
1-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]ethanamine
CID 43079660
N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997749
(1R)-1-(4-chlorophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 30621148
1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979928
3,4-dimethoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 129478499
1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997646
N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpentan-3-amine
CID 54955057
N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886550
3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 122065539
3-(3-aminopropoxy)-4-methoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 125162212

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methoxyphenyl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(4-chloro-2-methoxyphenyl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine (CID 146104284) is N-[(4-chloro-2-methoxyphenyl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(4-chloro-2-methoxyphenyl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(4-chloro-2-methoxyphenyl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine is COc1cc(Cl)ccc1CNC(C)c1ncnn1C.
What is the InChIKey of N-[(4-chloro-2-methoxyphenyl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is BIQWTPVTKKMZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-9(13-16-8-17-18(13)2)15-7-10-4-5-11(14)6-12(10)19-3/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of N-[(4-chloro-2-methoxyphenyl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(4-chloro-2-methoxyphenyl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 280.76 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methoxyphenyl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 146104284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).