2-(3-bromophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine

C13H17BrN4 — CID 79442684

IUPAC2-(3-bromophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
SMILESCNCC(Cc1ncnn1C)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN4/c1-15-8-11(7-13-16-9-17-18(13)2)10-4-3-5-12(14)6-10/h3-6,9,11,15H,7-8H2,1-2H3
InChIKeyNNYSWGCFONSJBY-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.12
Rot. Bonds5

About 2-(3-bromophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine

2-(3-bromophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine (PubChem CID 79442684) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
PubChem CID79442684
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name2-(3-bromophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
SMILESCNCC(Cc1ncnn1C)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN4/c1-15-8-11(7-13-16-9-17-18(13)2)10-4-3-5-12(14)6-10/h3-6,9,11,15H,7-8H2,1-2H3
InChIKeyNNYSWGCFONSJBY-UHFFFAOYSA-N
XLogP2.12
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-bromophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine
CID 79443583
N-(2-methoxyethyl)-2-(3-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 79422698
2-(2-chlorophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 79449278
N-[2-(3-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine
CID 79440449
2-(3-bromophenyl)-N'-methylpropane-1,3-diamine
CID 20546518
2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 79443116
5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 79433016
2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 79443065
(2R)-2-(3-bromophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetamide
CID 97329664
1-(4-bromo-3,5-dimethylphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 114330344
1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 107946146
3-(3-bromophenyl)-N-methyl-2-(3-methylphenyl)propan-1-amine
CID 79417287

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine?
The IUPAC name of 2-(3-bromophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine (CID 79442684) is 2-(3-bromophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine.
What is the SMILES notation for 2-(3-bromophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine?
The canonical SMILES for 2-(3-bromophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine is CNCC(Cc1ncnn1C)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine?
The InChIKey is NNYSWGCFONSJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-15-8-11(7-13-16-9-17-18(13)2)10-4-3-5-12(14)6-10/h3-6,9,11,15H,7-8H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine?
2-(3-bromophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine has a molecular weight of 309.21 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine is sourced from PubChem (CID 79442684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).