1-(3-bromophenyl)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-amine

C13H17BrN4 — CID 55018433

IUPAC1-(3-bromophenyl)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-amine
SMILESCc1nc(C)n(C(c2cccc(Br)c2)C(C)N)n1
InChIInChI=1S/C13H17BrN4/c1-8(15)13(11-5-4-6-12(14)7-11)18-10(3)16-9(2)17-18/h4-8,13H,15H2,1-3H3
InChIKeySACNOKLJFUEABB-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.59
Rot. Bonds3

About 1-(3-bromophenyl)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-amine

1-(3-bromophenyl)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-amine (PubChem CID 55018433) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-amine
PubChem CID55018433
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name1-(3-bromophenyl)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-amine
SMILESCc1nc(C)n(C(c2cccc(Br)c2)C(C)N)n1
InChIInChI=1S/C13H17BrN4/c1-8(15)13(11-5-4-6-12(14)7-11)18-10(3)16-9(2)17-18/h4-8,13H,15H2,1-3H3
InChIKeySACNOKLJFUEABB-UHFFFAOYSA-N
XLogP2.59
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)propan-2-amine
CID 55019574
1-(3-bromophenyl)ethanamine;ethane
CID 142874111
1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3-chlorophenyl)propan-2-amine
CID 55038610
1-(3-bromophenyl)-1-(4,5-dimethylimidazol-1-yl)butan-2-amine
CID 62351583
1-(3-bromophenyl)-1-N-methylpropane-1,2-diamine
CID 116948153
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylphenyl)propan-1-amine
CID 61346525
4-N-[1-(3-bromophenyl)ethyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80807914
1-[1-(3-bromophenyl)ethyl]-4-methylimidazol-2-amine
CID 106564505
(3-bromophenyl)-(2,3,5,6-tetramethylphenyl)methanamine
CID 43107406
2-amino-3-(3-bromophenyl)butan-1-ol
CID 83912819
1-(3-bromophenyl)-1-(4,4-dimethylazepan-1-yl)propan-2-amine
CID 65283859
1-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(3-bromophenyl)propan-2-amine
CID 55019679

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-amine?
The IUPAC name of 1-(3-bromophenyl)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-amine (CID 55018433) is 1-(3-bromophenyl)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-amine is Cc1nc(C)n(C(c2cccc(Br)c2)C(C)N)n1.
What is the InChIKey of 1-(3-bromophenyl)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-amine?
The InChIKey is SACNOKLJFUEABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-8(15)13(11-5-4-6-12(14)7-11)18-10(3)16-9(2)17-18/h4-8,13H,15H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-amine?
1-(3-bromophenyl)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-amine has a molecular weight of 309.21 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-amine is sourced from PubChem (CID 55018433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).