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

C14H17Br2N3O — CID 79025715

IUPAC(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine
SMILESCc1nn(C)c(COc2ccc(Br)cc2[C@H](C)N)c1Br
InChIInChI=1S/C14H17Br2N3O/c1-8(17)11-6-10(15)4-5-13(11)20-7-12-14(16)9(2)18-19(12)3/h4-6,8H,7,17H2,1-3H3/t8-/m0/s1
InChIKeyMLRVSQQJXPVXBI-QMMMGPOBSA-N
MW403.12 g/mol
LogP3.85
Rot. Bonds4

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

(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine (PubChem CID 79025715) has the molecular formula C14H17Br2N3O and a molecular weight of 403.12 g/mol. Its IUPAC name is (1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine
PubChem CID79025715
Molecular FormulaC14H17Br2N3O
Molecular Weight403.12 g/mol
Exact Mass400.97
IUPAC Name(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine
SMILESCc1nn(C)c(COc2ccc(Br)cc2[C@H](C)N)c1Br
InChIInChI=1S/C14H17Br2N3O/c1-8(17)11-6-10(15)4-5-13(11)20-7-12-14(16)9(2)18-19(12)3/h4-6,8H,7,17H2,1-3H3/t8-/m0/s1
InChIKeyMLRVSQQJXPVXBI-QMMMGPOBSA-N
XLogP3.85
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.12
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanol
CID 79025773
(1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 104862018
1-[5-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 63499604
4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline
CID 103008965
(1R)-1-[4-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 102946771
(1R)-1-[5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 79013815
1-[5-bromo-2-(methoxymethoxy)phenyl]ethanamine
CID 65365311
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
(1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 79013822
1-[5-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]ethanamine
CID 55109188
(1R)-1-[5-bromo-2-[(6-methyl-2-pyridinyl)methoxy]phenyl]ethanamine
CID 79268203
(1R)-1-[5-bromo-2-[(3-methyl-2-pyridinyl)methoxy]phenyl]ethanamine
CID 103954533

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine?
The IUPAC name of (1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine (CID 79025715) is (1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine is Cc1nn(C)c(COc2ccc(Br)cc2[C@H](C)N)c1Br.
What is the InChIKey of (1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine?
The InChIKey is MLRVSQQJXPVXBI-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17Br2N3O/c1-8(17)11-6-10(15)4-5-13(11)20-7-12-14(16)9(2)18-19(12)3/h4-6,8H,7,17H2,1-3H3/t8-/m0/s1.
What are the key properties of (1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine?
(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine has a molecular weight of 403.12 g/mol, XLogP of 3.85, 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-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 79025715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).