N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine

C11H20BrN3O — CID 104760117

IUPACN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine
SMILESCc1nn(C)c(CNCCOC(C)C)c1Br
InChIInChI=1S/C11H20BrN3O/c1-8(2)16-6-5-13-7-10-11(12)9(3)14-15(10)4/h8,13H,5-7H2,1-4H3
InChIKeyDWDZITUFDKJPBZ-UHFFFAOYSA-N
MW290.20 g/mol
LogP2.01
Rot. Bonds6

About N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine

N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine (PubChem CID 104760117) has the molecular formula C11H20BrN3O and a molecular weight of 290.20 g/mol. Its IUPAC name is N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine
PubChem CID104760117
Molecular FormulaC11H20BrN3O
Molecular Weight290.20 g/mol
Exact Mass289.08
IUPAC NameN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine
SMILESCc1nn(C)c(CNCCOC(C)C)c1Br
InChIInChI=1S/C11H20BrN3O/c1-8(2)16-6-5-13-7-10-11(12)9(3)14-15(10)4/h8,13H,5-7H2,1-4H3
InChIKeyDWDZITUFDKJPBZ-UHFFFAOYSA-N
XLogP2.01
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-yloxybutan-1-amine
CID 107302780
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287507
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]pentan-2-ol
CID 107302795
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83144029
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one
CID 105110822
3-propan-2-yloxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine
CID 28727158
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 79749615
4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine
CID 83187571
(2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol
CID 79249368
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorocyclohexyl)methanamine
CID 106123739
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine
CID 107302781
4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81016090

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine?
The IUPAC name of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine (CID 104760117) is N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine.
What is the SMILES notation for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine?
The canonical SMILES for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine is Cc1nn(C)c(CNCCOC(C)C)c1Br.
What is the InChIKey of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine?
The InChIKey is DWDZITUFDKJPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3O/c1-8(2)16-6-5-13-7-10-11(12)9(3)14-15(10)4/h8,13H,5-7H2,1-4H3.
What are the key properties of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine?
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine has a molecular weight of 290.20 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine is sourced from PubChem (CID 104760117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).