[3-bromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine

C15H20BrN3O — CID 64800018

IUPAC[3-bromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine
SMILESCCC(C)n1ccc(COc2ccc(CN)cc2Br)n1
InChIInChI=1S/C15H20BrN3O/c1-3-11(2)19-7-6-13(18-19)10-20-15-5-4-12(9-17)8-14(15)16/h4-8,11H,3,9-10,17H2,1-2H3
InChIKeyLRRCOWARAMGUPC-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.65
Rot. Bonds6

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

[3-bromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine (PubChem CID 64800018) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is [3-bromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine
PubChem CID64800018
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name[3-bromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine
SMILESCCC(C)n1ccc(COc2ccc(CN)cc2Br)n1
InChIInChI=1S/C15H20BrN3O/c1-3-11(2)19-7-6-13(18-19)10-20-15-5-4-12(9-17)8-14(15)16/h4-8,11H,3,9-10,17H2,1-2H3
InChIKeyLRRCOWARAMGUPC-UHFFFAOYSA-N
XLogP3.65
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methanamine
CID 64801160
[3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 107741450
[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methanol
CID 64785920
3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole
CID 64801510
[3-bromo-4-[(1-cyclopentylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 64800020
[3-bromo-4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]methanamine
CID 63045813
5-amino-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzamide
CID 106956243
(3-bromo-4-pentoxyphenyl)methanamine
CID 63047212
2-(bromomethyl)-5-[(1-butan-2-ylpyrazol-3-yl)methoxy]pyridine
CID 79799473
[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methanamine
CID 66141104
3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-2-methylphenol
CID 64783416
2-[3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 64773168

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine?
The IUPAC name of [3-bromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine (CID 64800018) is [3-bromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine?
The canonical SMILES for [3-bromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine is CCC(C)n1ccc(COc2ccc(CN)cc2Br)n1.
What is the InChIKey of [3-bromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine?
The InChIKey is LRRCOWARAMGUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-3-11(2)19-7-6-13(18-19)10-20-15-5-4-12(9-17)8-14(15)16/h4-8,11H,3,9-10,17H2,1-2H3.
What are the key properties of [3-bromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine?
[3-bromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine has a molecular weight of 338.25 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine is sourced from PubChem (CID 64800018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).