N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine

C14H24BrN3O2 — CID 105042381

IUPACN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(Br)cnn1C(C)C)C1COCCO1
InChIInChI=1S/C14H24BrN3O2/c1-4-5-16-13(12-9-19-6-7-20-12)14-11(15)8-17-18(14)10(2)3/h8,10,12-13,16H,4-7,9H2,1-3H3
InChIKeySNNIJSSAYCYMHG-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.68
Rot. Bonds6

About N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine

N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine (PubChem CID 105042381) has the molecular formula C14H24BrN3O2 and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
PubChem CID105042381
Molecular FormulaC14H24BrN3O2
Molecular Weight346.27 g/mol
Exact Mass345.11
IUPAC NameN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(Br)cnn1C(C)C)C1COCCO1
InChIInChI=1S/C14H24BrN3O2/c1-4-5-16-13(12-9-19-6-7-20-12)14-11(15)8-17-18(14)10(2)3/h8,10,12-13,16H,4-7,9H2,1-3H3
InChIKeySNNIJSSAYCYMHG-UHFFFAOYSA-N
XLogP2.68
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methylcyclopropyl)methyl]propan-1-amine
CID 114655928
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine
CID 105043044
N-[6-bicyclo[3.1.0]hexanyl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine
CID 105042082
N-[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine
CID 114660474
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(4-propylmorpholin-2-yl)methanamine
CID 114657829
N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 81473205
N-[(4-bromo-1-methylpyrazol-5-yl)-(4-methylmorpholin-2-yl)methyl]propan-1-amine
CID 114657225
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methyl-N-propylpentan-1-amine
CID 114648745
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]hydrazine
CID 105337280
N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 79747032
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanol
CID 103547630
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]propan-1-amine
CID 106830600

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine (CID 105042381) is N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine is CCCNC(c1c(Br)cnn1C(C)C)C1COCCO1.
What is the InChIKey of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
The InChIKey is SNNIJSSAYCYMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O2/c1-4-5-16-13(12-9-19-6-7-20-12)14-11(15)8-17-18(14)10(2)3/h8,10,12-13,16H,4-7,9H2,1-3H3.
What are the key properties of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine has a molecular weight of 346.27 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 105042381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).