1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine

C16H22BrN3O — CID 103013194

IUPAC1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(OCCc2cnn(C)c2)ccc1Br
InChIInChI=1S/C16H22BrN3O/c1-3-14(18)8-13-9-15(4-5-16(13)17)21-7-6-12-10-19-20(2)11-12/h4-5,9-11,14H,3,6-8,18H2,1-2H3
InChIKeyIZUZQLDKFLYBSB-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.08
Rot. Bonds7

About 1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine

1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine (PubChem CID 103013194) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine
PubChem CID103013194
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(OCCc2cnn(C)c2)ccc1Br
InChIInChI=1S/C16H22BrN3O/c1-3-14(18)8-13-9-15(4-5-16(13)17)21-7-6-12-10-19-20(2)11-12/h4-5,9-11,14H,3,6-8,18H2,1-2H3
InChIKeyIZUZQLDKFLYBSB-UHFFFAOYSA-N
XLogP3.08
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999884
1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine
CID 114476337
1-[3-[(1-methylpyrazol-4-yl)methoxy]phenyl]butan-2-amine
CID 54928987
1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine
CID 103181894
4-[2-(4-fluoro-3-methylphenoxy)ethyl]-1-methylpyrazole
CID 103792119
1-[2-bromo-5-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-amine
CID 112643638
6-[2-(1-methylpyrazol-4-yl)ethoxy]-2,3-dihydro-1-benzofuran-3-ol
CID 103749474
N-[[3-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 102999603
2-[4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]ethanol
CID 103844540
trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide
CID 103003926
6-(1-methylpyrazol-4-yl)hexan-3-amine
CID 64506048
6-bromo-3-[2-(1-methylpyrazol-4-yl)ethoxy]quinoline
CID 136532737

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine?
The IUPAC name of 1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine (CID 103013194) is 1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine?
The canonical SMILES for 1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine is CCC(N)Cc1cc(OCCc2cnn(C)c2)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine?
The InChIKey is IZUZQLDKFLYBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-3-14(18)8-13-9-15(4-5-16(13)17)21-7-6-12-10-19-20(2)11-12/h4-5,9-11,14H,3,6-8,18H2,1-2H3.
What are the key properties of 1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine?
1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine has a molecular weight of 352.28 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine is sourced from PubChem (CID 103013194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).