(1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine

C14H17BrClN3O — CID 104862018

IUPAC(1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
SMILESCc1nn(C)c(Cl)c1COc1ccc(Br)cc1[C@H](C)N
InChIInChI=1S/C14H17BrClN3O/c1-8(17)11-6-10(15)4-5-13(11)20-7-12-9(2)18-19(3)14(12)16/h4-6,8H,7,17H2,1-3H3/t8-/m0/s1
InChIKeyQXIGWWYEQFGBTI-QMMMGPOBSA-N
MW358.67 g/mol
LogP3.74
Rot. Bonds4

About (1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine

(1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine (PubChem CID 104862018) has the molecular formula C14H17BrClN3O and a molecular weight of 358.67 g/mol. Its IUPAC name is (1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
PubChem CID104862018
Molecular FormulaC14H17BrClN3O
Molecular Weight358.67 g/mol
Exact Mass357.02
IUPAC Name(1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
SMILESCc1nn(C)c(Cl)c1COc1ccc(Br)cc1[C@H](C)N
InChIInChI=1S/C14H17BrClN3O/c1-8(17)11-6-10(15)4-5-13(11)20-7-12-9(2)18-19(3)14(12)16/h4-6,8H,7,17H2,1-3H3/t8-/m0/s1
InChIKeyQXIGWWYEQFGBTI-QMMMGPOBSA-N
XLogP3.74
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.67
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine with MolForge

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Related Compounds

(1R)-1-[4-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 102946771
1-[4-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanol
CID 102948392
(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine
CID 79025715
5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole
CID 60796615
4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole
CID 113470023
(1S)-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 104862003
5-chloro-4-[(2,4-dimethylphenoxy)methyl]-1,3-dimethylpyrazole
CID 54920811
1-(4-bromo-2-methoxyphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine
CID 105035188
(1R)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]-4-methylphenyl]ethanol
CID 104862104
1-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethanamine
CID 62370026
1-[5-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 63499604
(1S)-1-[5-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanamine
CID 102999821

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine?
The IUPAC name of (1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine (CID 104862018) is (1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine is Cc1nn(C)c(Cl)c1COc1ccc(Br)cc1[C@H](C)N.
What is the InChIKey of (1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine?
The InChIKey is QXIGWWYEQFGBTI-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17BrClN3O/c1-8(17)11-6-10(15)4-5-13(11)20-7-12-9(2)18-19(3)14(12)16/h4-6,8H,7,17H2,1-3H3/t8-/m0/s1.
What are the key properties of (1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine?
(1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine has a molecular weight of 358.67 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 104862018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).