[3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine

C15H19Br2N3O — CID 107741450

IUPAC[3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine
SMILESCCC(C)n1ccc(COc2c(Br)cc(CN)cc2Br)n1
InChIInChI=1S/C15H19Br2N3O/c1-3-10(2)20-5-4-12(19-20)9-21-15-13(16)6-11(8-18)7-14(15)17/h4-7,10H,3,8-9,18H2,1-2H3
InChIKeyRVTJOZFTTDLRGE-UHFFFAOYSA-N
MW417.15 g/mol
LogP4.42
Rot. Bonds6

About [3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine

[3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine (PubChem CID 107741450) has the molecular formula C15H19Br2N3O and a molecular weight of 417.15 g/mol. Its IUPAC name is [3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine
PubChem CID107741450
Molecular FormulaC15H19Br2N3O
Molecular Weight417.15 g/mol
Exact Mass414.99
IUPAC Name[3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine
SMILESCCC(C)n1ccc(COc2c(Br)cc(CN)cc2Br)n1
InChIInChI=1S/C15H19Br2N3O/c1-3-10(2)20-5-4-12(19-20)9-21-15-13(16)6-11(8-18)7-14(15)17/h4-7,10H,3,8-9,18H2,1-2H3
InChIKeyRVTJOZFTTDLRGE-UHFFFAOYSA-N
XLogP4.42
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.15
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-bromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 64800018
[3,5-dibromo-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]methanol
CID 107739141
[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methanamine
CID 64801160
[2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-chlorophenyl]methanamine
CID 115951901
3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole
CID 64801510
[5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methylphenyl]methanol
CID 115962229
3-bromo-5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
CID 64799431
[3,5-dibromo-4-(2-methylpropoxy)phenyl]methanamine
CID 107741240
2-(bromomethyl)-5-[(1-butan-2-ylpyrazol-3-yl)methoxy]pyridine
CID 79799473
[3,5-dibromo-4-[(4-ethylphenyl)methoxy]phenyl]methanamine
CID 107741554
1-butan-2-yl-3-[(3-methylphenoxy)methyl]pyrazole
CID 64779517
[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methanol
CID 64785920

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine?
The IUPAC name of [3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine (CID 107741450) is [3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine.
What is the SMILES notation for [3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine?
The canonical SMILES for [3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine is CCC(C)n1ccc(COc2c(Br)cc(CN)cc2Br)n1.
What is the InChIKey of [3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine?
The InChIKey is RVTJOZFTTDLRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2N3O/c1-3-10(2)20-5-4-12(19-20)9-21-15-13(16)6-11(8-18)7-14(15)17/h4-7,10H,3,8-9,18H2,1-2H3.
What are the key properties of [3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine?
[3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine has a molecular weight of 417.15 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine is sourced from PubChem (CID 107741450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).