1-(5-bromo-3-methyltriazol-4-yl)-3-(3-methylphenoxy)propan-1-amine

C13H17BrN4O — CID 106465361

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-3-(3-methylphenoxy)propan-1-amine
SMILESCc1cccc(OCCC(N)c2c(Br)nnn2C)c1
InChIInChI=1S/C13H17BrN4O/c1-9-4-3-5-10(8-9)19-7-6-11(15)12-13(14)16-17-18(12)2/h3-5,8,11H,6-7,15H2,1-2H3
InChIKeyXDUGBQFASCSNIU-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.35
Rot. Bonds5

About 1-(5-bromo-3-methyltriazol-4-yl)-3-(3-methylphenoxy)propan-1-amine

1-(5-bromo-3-methyltriazol-4-yl)-3-(3-methylphenoxy)propan-1-amine (PubChem CID 106465361) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-3-(3-methylphenoxy)propan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-3-(3-methylphenoxy)propan-1-amine
PubChem CID106465361
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-3-(3-methylphenoxy)propan-1-amine
SMILESCc1cccc(OCCC(N)c2c(Br)nnn2C)c1
InChIInChI=1S/C13H17BrN4O/c1-9-4-3-5-10(8-9)19-7-6-11(15)12-13(14)16-17-18(12)2/h3-5,8,11H,6-7,15H2,1-2H3
InChIKeyXDUGBQFASCSNIU-UHFFFAOYSA-N
XLogP2.35
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)decan-1-amine
CID 106465292
4-methyl-1-(3-methylphenoxy)hexan-3-amine
CID 105170434
4-ethyl-1-(3-methylphenoxy)hexan-3-amine
CID 105168458
1-(2-fluoro-5-methylphenyl)-3-(3-methylphenoxy)propan-1-amine
CID 105143129
1-(2-chlorophenyl)-3-(3-methylphenoxy)propan-1-amine
CID 105099504
4-(3-methylphenoxy)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 105162519
1-(3-fluoro-4-pyridinyl)-3-(3-methylphenoxy)propan-1-amine
CID 105181868
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole
CID 62401618
1-(3-iodopropoxy)-3-methylbenzene
CID 64788353
4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole
CID 81449183

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-3-(3-methylphenoxy)propan-1-amine?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-3-(3-methylphenoxy)propan-1-amine (CID 106465361) is 1-(5-bromo-3-methyltriazol-4-yl)-3-(3-methylphenoxy)propan-1-amine.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-3-(3-methylphenoxy)propan-1-amine?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-3-(3-methylphenoxy)propan-1-amine is Cc1cccc(OCCC(N)c2c(Br)nnn2C)c1.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-3-(3-methylphenoxy)propan-1-amine?
The InChIKey is XDUGBQFASCSNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-9-4-3-5-10(8-9)19-7-6-11(15)12-13(14)16-17-18(12)2/h3-5,8,11H,6-7,15H2,1-2H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-3-(3-methylphenoxy)propan-1-amine?
1-(5-bromo-3-methyltriazol-4-yl)-3-(3-methylphenoxy)propan-1-amine has a molecular weight of 325.21 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-3-(3-methylphenoxy)propan-1-amine is sourced from PubChem (CID 106465361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).