N-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

C16H23BrN4 — CID 105002017

IUPACN-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1CC)c1ccc(Br)cc1C
InChIInChI=1S/C16H23BrN4/c1-4-8-18-15(10-16-19-11-20-21(16)5-2)14-7-6-13(17)9-12(14)3/h6-7,9,11,15,18H,4-5,8,10H2,1-3H3
InChIKeySBFMLXSLBJRDAX-UHFFFAOYSA-N
MW351.29 g/mol
LogP3.65
Rot. Bonds7

About N-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

N-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (PubChem CID 105002017) has the molecular formula C16H23BrN4 and a molecular weight of 351.29 g/mol. Its IUPAC name is N-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
PubChem CID105002017
Molecular FormulaC16H23BrN4
Molecular Weight351.29 g/mol
Exact Mass350.11
IUPAC NameN-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1CC)c1ccc(Br)cc1C
InChIInChI=1S/C16H23BrN4/c1-4-8-18-15(10-16-19-11-20-21(16)5-2)14-7-6-13(17)9-12(14)3/h6-7,9,11,15,18H,4-5,8,10H2,1-3H3
InChIKeySBFMLXSLBJRDAX-UHFFFAOYSA-N
XLogP3.65
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105002922
N-[1-(3,4-dimethylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105002147
N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105002224
1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003000
N-[1-(3-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 66423667
1-(5-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105002257
N-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115567852
N-[1-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 63526553
N-[1-(4-bromo-2-methylphenyl)-2-(1H-imidazol-2-yl)ethyl]propan-1-amine
CID 43629894
N-[1-(2,5-dimethylpyrazol-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105161876
1-(2-bromo-4-chlorophenyl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 107993991
1-(2,5-dibromophenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003171

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (CID 105002017) is N-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ncnn1CC)c1ccc(Br)cc1C.
What is the InChIKey of N-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The InChIKey is SBFMLXSLBJRDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4/c1-4-8-18-15(10-16-19-11-20-21(16)5-2)14-7-6-13(17)9-12(14)3/h6-7,9,11,15,18H,4-5,8,10H2,1-3H3.
What are the key properties of N-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
N-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine has a molecular weight of 351.29 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105002017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).