(1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine

C15H21BrN4O — CID 102946997

IUPAC(1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine
SMILESCC(C)Cn1ncnc1COc1cc(Br)ccc1[C@H](C)N
InChIInChI=1S/C15H21BrN4O/c1-10(2)7-20-15(18-9-19-20)8-21-14-6-12(16)4-5-13(14)11(3)17/h4-6,9-11H,7-8,17H2,1-3H3/t11-/m0/s1
InChIKeyQHGXPQVUSJOIAU-NSHDSACASA-N
MW353.26 g/mol
LogP3.30
Rot. Bonds6

About (1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine

(1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine (PubChem CID 102946997) has the molecular formula C15H21BrN4O and a molecular weight of 353.26 g/mol. Its IUPAC name is (1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine
PubChem CID102946997
Molecular FormulaC15H21BrN4O
Molecular Weight353.26 g/mol
Exact Mass352.09
IUPAC Name(1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine
SMILESCC(C)Cn1ncnc1COc1cc(Br)ccc1[C@H](C)N
InChIInChI=1S/C15H21BrN4O/c1-10(2)7-20-15(18-9-19-20)8-21-14-6-12(16)4-5-13(14)11(3)17/h4-6,9-11H,7-8,17H2,1-3H3/t11-/m0/s1
InChIKeyQHGXPQVUSJOIAU-NSHDSACASA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine with MolForge

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Related Compounds

(1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 79013822
(1R)-1-[5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 79013815
(1R)-1-[4-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]ethanamine
CID 102946674
1-(4-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 102946292
[4-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]methanamine
CID 107655986
1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine
CID 102947338
(1R)-1-[4-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 102946545
5-[(5-fluoro-2-methylphenoxy)methyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 102975462
(1R)-1-[4-bromo-2-(thiophen-2-ylmethoxy)phenyl]ethanamine
CID 102946837
2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 79437922
(1R)-1-[4-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 102946771
1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 102946440

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine (CID 102946997) is (1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine is CC(C)Cn1ncnc1COc1cc(Br)ccc1[C@H](C)N.
What is the InChIKey of (1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine?
The InChIKey is QHGXPQVUSJOIAU-NSHDSACASA-N. The full InChI is InChI=1S/C15H21BrN4O/c1-10(2)7-20-15(18-9-19-20)8-21-14-6-12(16)4-5-13(14)11(3)17/h4-6,9-11H,7-8,17H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine?
(1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine has a molecular weight of 353.26 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine is sourced from PubChem (CID 102946997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).