1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine

C13H16Cl2N4 — CID 107050517

IUPAC1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
SMILESCCNC(Cc1cn(C)nn1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N4/c1-3-16-13(7-10-8-19(2)18-17-10)9-4-5-11(14)12(15)6-9/h4-6,8,13,16H,3,7H2,1-2H3
InChIKeyXFJAETGVXZGWLZ-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.02
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine

1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine (PubChem CID 107050517) has the molecular formula C13H16Cl2N4 and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
PubChem CID107050517
Molecular FormulaC13H16Cl2N4
Molecular Weight299.21 g/mol
Exact Mass298.08
IUPAC Name1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
SMILESCCNC(Cc1cn(C)nn1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N4/c1-3-16-13(7-10-8-19(2)18-17-10)9-4-5-11(14)12(15)6-9/h4-6,8,13,16H,3,7H2,1-2H3
InChIKeyXFJAETGVXZGWLZ-UHFFFAOYSA-N
XLogP3.02
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3,4-dichlorophenyl)-2-(1-methyltriazol-4-yl)ethyl]hydrazine
CID 107066319
N-ethyl-2-(1-methyltriazol-4-yl)-1-naphthalen-2-ylethanamine
CID 107048978
1-(4-bromophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107048451
1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 82877569
1-(3-chlorothiophen-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107064046
N-ethyl-2-(1-methyltriazol-4-yl)-1-(3-propan-2-yloxyphenyl)ethanamine
CID 107064481
N-ethyl-1-(5-methylfuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107063898
N-[1-(2,3-dihydro-1H-inden-5-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107064185
1-(2,5-dichlorophenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107063841
1-(3,4-dichlorophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine
CID 107048898
1-(3-chloro-4-iodophenyl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 103216054
N-ethyl-1-(4-methylthiadiazol-5-yl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107063909

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine (CID 107050517) is 1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine is CCNC(Cc1cn(C)nn1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine?
The InChIKey is XFJAETGVXZGWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4/c1-3-16-13(7-10-8-19(2)18-17-10)9-4-5-11(14)12(15)6-9/h4-6,8,13,16H,3,7H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine?
1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine has a molecular weight of 299.21 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine is sourced from PubChem (CID 107050517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).