1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine

C14H16BrN3O2 — CID 103859290

IUPAC1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1c(CNCc2cc3c(cc2Br)OCO3)cnn1C
InChIInChI=1S/C14H16BrN3O2/c1-9-11(7-17-18(9)2)6-16-5-10-3-13-14(4-12(10)15)20-8-19-13/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyUHCFHLPRRFCQAZ-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.51
Rot. Bonds4

About 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine

1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine (PubChem CID 103859290) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
PubChem CID103859290
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1c(CNCc2cc3c(cc2Br)OCO3)cnn1C
InChIInChI=1S/C14H16BrN3O2/c1-9-11(7-17-18(9)2)6-16-5-10-3-13-14(4-12(10)15)20-8-19-13/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyUHCFHLPRRFCQAZ-UHFFFAOYSA-N
XLogP2.51
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine with MolForge

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Related Compounds

1-(2-bromo-5-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103859261
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 62847893
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine
CID 43534717
2,6-dibromo-4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]phenol
CID 106038492
1-(4-bromo-5-chlorothiophen-2-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103527576
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073
6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 79578715
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine
CID 113224545
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904498

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine (CID 103859290) is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine is Cc1c(CNCc2cc3c(cc2Br)OCO3)cnn1C.
What is the InChIKey of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine?
The InChIKey is UHCFHLPRRFCQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-9-11(7-17-18(9)2)6-16-5-10-3-13-14(4-12(10)15)20-8-19-13/h3-4,7,16H,5-6,8H2,1-2H3.
What are the key properties of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine?
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine has a molecular weight of 338.21 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 103859290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).