N-[(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-3-yl)methyl]ethanamine

C15H18BrN3O — CID 114659991

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-3-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1C)C1COc2ccccc21
InChIInChI=1S/C15H18BrN3O/c1-3-17-14(15-12(16)8-18-19(15)2)11-9-20-13-7-5-4-6-10(11)13/h4-8,11,14,17H,3,9H2,1-2H3
InChIKeyANNLPUHFXPSSRA-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.01
Rot. Bonds4

About N-[(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-3-yl)methyl]ethanamine

N-[(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-3-yl)methyl]ethanamine (PubChem CID 114659991) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-3-yl)methyl]ethanamine
PubChem CID114659991
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-3-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1C)C1COc2ccccc21
InChIInChI=1S/C15H18BrN3O/c1-3-17-14(15-12(16)8-18-19(15)2)11-9-20-13-7-5-4-6-10(11)13/h4-8,11,14,17H,3,9H2,1-2H3
InChIKeyANNLPUHFXPSSRA-UHFFFAOYSA-N
XLogP3.01
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(4-bromo-1-propylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-3-yl)methyl]hydrazine
CID 105262798
1-(4-bromo-1-methylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine
CID 114655045
N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,5-trimethyloxolan-3-yl)methyl]ethanamine
CID 105054339
N-[(4-bromo-1-methylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]ethanamine
CID 114660219
N-[(4-chloro-1-methylpyrazol-5-yl)-(3,4-dihydro-2H-chromen-3-yl)methyl]ethanamine
CID 114655781
2,3-dihydro-1-benzofuran-3-yl-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 114659976
N-[(4-bromo-1-methylpyrazol-5-yl)-[2-(trifluoromethyl)cyclohexyl]methyl]ethanamine
CID 105189747
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine
CID 105182896
N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine
CID 114658946
N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 103346236
1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-N',N'-dimethylpropane-1,3-diamine
CID 114659492
1-(4-chloro-1-methylpyrazol-5-yl)-1-(3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine
CID 114655760

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-3-yl)methyl]ethanamine (CID 114659991) is N-[(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-3-yl)methyl]ethanamine is CCNC(c1c(Br)cnn1C)C1COc2ccccc21.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-3-yl)methyl]ethanamine?
The InChIKey is ANNLPUHFXPSSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-3-17-14(15-12(16)8-18-19(15)2)11-9-20-13-7-5-4-6-10(11)13/h4-8,11,14,17H,3,9H2,1-2H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-3-yl)methyl]ethanamine?
N-[(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-3-yl)methyl]ethanamine has a molecular weight of 336.23 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-3-yl)methyl]ethanamine is sourced from PubChem (CID 114659991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).