1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine

C15H21BrN4O — CID 115962863

IUPAC1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine
SMILESCCn1ncnc1COc1c(C)cc(Br)cc1CC(C)N
InChIInChI=1S/C15H21BrN4O/c1-4-20-14(18-9-19-20)8-21-15-10(2)5-13(16)7-12(15)6-11(3)17/h5,7,9,11H,4,6,8,17H2,1-3H3
InChIKeyYRLLXTKDYSZRTR-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.84
Rot. Bonds6

About 1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine

1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine (PubChem CID 115962863) has the molecular formula C15H21BrN4O and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine
PubChem CID115962863
Molecular FormulaC15H21BrN4O
Molecular Weight353.26 g/mol
Exact Mass352.09
IUPAC Name1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine
SMILESCCn1ncnc1COc1c(C)cc(Br)cc1CC(C)N
InChIInChI=1S/C15H21BrN4O/c1-4-20-14(18-9-19-20)8-21-15-10(2)5-13(16)7-12(15)6-11(3)17/h5,7,9,11H,4,6,8,17H2,1-3H3
InChIKeyYRLLXTKDYSZRTR-UHFFFAOYSA-N
XLogP2.84
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine with MolForge

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Related Compounds

1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine
CID 115962851
(2R)-1-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 94552952
1-[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]propan-2-amine
CID 115958583
1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769
5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole
CID 112621362
1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine
CID 112621719
1-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]propan-2-amine
CID 107051949
2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 115962621
1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine
CID 112621689
1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine
CID 115962897
1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
CID 106455680
1-[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]propan-2-amine
CID 112621695

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine?
The IUPAC name of 1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine (CID 115962863) is 1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine.
What is the SMILES notation for 1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine?
The canonical SMILES for 1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine is CCn1ncnc1COc1c(C)cc(Br)cc1CC(C)N.
What is the InChIKey of 1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine?
The InChIKey is YRLLXTKDYSZRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O/c1-4-20-14(18-9-19-20)8-21-15-10(2)5-13(16)7-12(15)6-11(3)17/h5,7,9,11H,4,6,8,17H2,1-3H3.
What are the key properties of 1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine?
1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine has a molecular weight of 353.26 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine is sourced from PubChem (CID 115962863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).