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

C13H24BrN3O — CID 107302780

IUPACN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-yloxybutan-1-amine
SMILESCc1nn(C)c(CNCCCCOC(C)C)c1Br
InChIInChI=1S/C13H24BrN3O/c1-10(2)18-8-6-5-7-15-9-12-13(14)11(3)16-17(12)4/h10,15H,5-9H2,1-4H3
InChIKeyAGQRSWUIDSXQQQ-UHFFFAOYSA-N
MW318.26 g/mol
LogP2.79
Rot. Bonds8

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

N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-yloxybutan-1-amine (PubChem CID 107302780) has the molecular formula C13H24BrN3O and a molecular weight of 318.26 g/mol. Its IUPAC name is N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-yloxybutan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-yloxybutan-1-amine
PubChem CID107302780
Molecular FormulaC13H24BrN3O
Molecular Weight318.26 g/mol
Exact Mass317.11
IUPAC NameN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-yloxybutan-1-amine
SMILESCc1nn(C)c(CNCCCCOC(C)C)c1Br
InChIInChI=1S/C13H24BrN3O/c1-10(2)18-8-6-5-7-15-9-12-13(14)11(3)16-17(12)4/h10,15H,5-9H2,1-4H3
InChIKeyAGQRSWUIDSXQQQ-UHFFFAOYSA-N
XLogP2.79
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 52.79
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]-2-propan-2-yloxyethanamine
CID 104760117
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
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]-2,3,3-trimethylbutan-1-amine
CID 83144029
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one
CID 105110822
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287461
ethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate
CID 106004076
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-yloxybutan-1-amine?
The IUPAC name of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-yloxybutan-1-amine (CID 107302780) is N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-yloxybutan-1-amine.
What is the SMILES notation for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-yloxybutan-1-amine?
The canonical SMILES for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-yloxybutan-1-amine is Cc1nn(C)c(CNCCCCOC(C)C)c1Br.
What is the InChIKey of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-yloxybutan-1-amine?
The InChIKey is AGQRSWUIDSXQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3O/c1-10(2)18-8-6-5-7-15-9-12-13(14)11(3)16-17(12)4/h10,15H,5-9H2,1-4H3.
What are the key properties of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-yloxybutan-1-amine?
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-yloxybutan-1-amine has a molecular weight of 318.26 g/mol, XLogP of 2.79, 8 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]-4-propan-2-yloxybutan-1-amine is sourced from PubChem (CID 107302780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).