N-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine

C12H16BrN3O — CID 106857638

IUPACN-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccoc1Br)c1ccnn1C
InChIInChI=1S/C12H16BrN3O/c1-3-6-14-11(9-5-8-17-12(9)13)10-4-7-15-16(10)2/h4-5,7-8,11,14H,3,6H2,1-2H3
InChIKeyIBJBLHVBLGJFMQ-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.86
Rot. Bonds5

About N-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine

N-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 106857638) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is N-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID106857638
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC NameN-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccoc1Br)c1ccnn1C
InChIInChI=1S/C12H16BrN3O/c1-3-6-14-11(9-5-8-17-12(9)13)10-4-7-15-16(10)2/h4-5,7-8,11,14H,3,6H2,1-2H3
InChIKeyIBJBLHVBLGJFMQ-UHFFFAOYSA-N
XLogP2.86
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromofuran-3-yl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 106858842
N-[(2-bromo-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858461
N-[(5-bromo-2-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858618
N-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 107993253
N-[(1,5-dimethylpyrazol-4-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 105148542
N-[(2-chlorofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine
CID 106692062
N-[(2-methylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
CID 115858376
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine
CID 106858618
N-[(2-methylpyrazol-3-yl)-pyridin-2-ylmethyl]propan-1-amine
CID 63962466
N-[(3,6-dimethylpyridazin-4-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 105148759
N-[(2-fluoro-3-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858738
N-[(2-fluoro-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858593

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine (CID 106857638) is N-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1ccoc1Br)c1ccnn1C.
What is the InChIKey of N-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is IBJBLHVBLGJFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-3-6-14-11(9-5-8-17-12(9)13)10-4-7-15-16(10)2/h4-5,7-8,11,14H,3,6H2,1-2H3.
What are the key properties of N-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
N-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 298.18 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 106857638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).