2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine

C15H21BrN4O — CID 115962621

IUPAC2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
SMILESCc1cc(Br)cc(CCN)c1OCc1ncnn1C(C)C
InChIInChI=1S/C15H21BrN4O/c1-10(2)20-14(18-9-19-20)8-21-15-11(3)6-13(16)7-12(15)4-5-17/h6-7,9-10H,4-5,8,17H2,1-3H3
InChIKeyHAIUOLMFPWGSDI-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.01
Rot. Bonds6

About 2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine

2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine (PubChem CID 115962621) has the molecular formula C15H21BrN4O and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
PubChem CID115962621
Molecular FormulaC15H21BrN4O
Molecular Weight353.26 g/mol
Exact Mass352.09
IUPAC Name2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
SMILESCc1cc(Br)cc(CCN)c1OCc1ncnn1C(C)C
InChIInChI=1S/C15H21BrN4O/c1-10(2)20-14(18-9-19-20)8-21-15-11(3)6-13(16)7-12(15)4-5-17/h6-7,9-10H,4-5,8,17H2,1-3H3
InChIKeyHAIUOLMFPWGSDI-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine with MolForge

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Related Compounds

2-[3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 115957641
2-[3,5-dibromo-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 107739678
2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 79881908
5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole
CID 112621362
1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine
CID 115962863
2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine
CID 115962640
N-[[5-bromo-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]propan-2-amine
CID 115961396
5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole
CID 79888041
2-[5-bromo-2-[(3,4-dimethylphenyl)methoxy]-3-methylphenyl]ethanamine
CID 115962661
2-[5-bromo-2-(difluoromethoxy)-3-methylphenyl]ethanamine
CID 112621644
2-(5-bromo-2-hexoxy-3-methylphenyl)ethanamine
CID 112621515
2-[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 112621624

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
The IUPAC name of 2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine (CID 115962621) is 2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine.
What is the SMILES notation for 2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
The canonical SMILES for 2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine is Cc1cc(Br)cc(CCN)c1OCc1ncnn1C(C)C.
What is the InChIKey of 2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
The InChIKey is HAIUOLMFPWGSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O/c1-10(2)20-14(18-9-19-20)8-21-15-11(3)6-13(16)7-12(15)4-5-17/h6-7,9-10H,4-5,8,17H2,1-3H3.
What are the key properties of 2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine has a molecular weight of 353.26 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 115962621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).