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

C15H18BrN3O — CID 105054277

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)COC2)c1c(Br)cnn1C
InChIInChI=1S/C15H18BrN3O/c1-3-17-14(15-13(16)7-18-19(15)2)10-4-5-11-8-20-9-12(11)6-10/h4-7,14,17H,3,8-9H2,1-2H3
InChIKeyCKLWHBZAOFFTIP-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.91
Rot. Bonds4

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

N-[(4-bromo-1-methylpyrazol-5-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine (PubChem CID 105054277) 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)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
PubChem CID105054277
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)COC2)c1c(Br)cnn1C
InChIInChI=1S/C15H18BrN3O/c1-3-17-14(15-13(16)7-18-19(15)2)10-4-5-11-8-20-9-12(11)6-10/h4-7,14,17H,3,8-9H2,1-2H3
InChIKeyCKLWHBZAOFFTIP-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105054020
N-[(4-chloro-1-methylpyrazol-5-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
CID 105046701
N-[(4,5-dibromothiophen-2-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
CID 80534031
N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 105189738
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-ethoxyphenyl)methyl]ethanamine
CID 114646181
N-[(4-bromo-1-methylpyrazol-5-yl)-thiophen-3-ylmethyl]ethanamine
CID 114647272
N-[(5-bromo-4-methylthiophen-2-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
CID 79982109
N-[1,3-dihydro-2-benzofuran-5-yl-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79212876
N-[1,3-dihydro-2-benzofuran-5-yl(thiophen-3-yl)methyl]ethanamine
CID 63020064
N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105054003
N-[1,3-dihydro-2-benzofuran-5-yl-(5-ethylfuran-2-yl)methyl]ethanamine
CID 63731632
N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine
CID 105054034

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine (CID 105054277) is N-[(4-bromo-1-methylpyrazol-5-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine is CCNC(c1ccc2c(c1)COC2)c1c(Br)cnn1C.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine?
The InChIKey is CKLWHBZAOFFTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-3-17-14(15-13(16)7-18-19(15)2)10-4-5-11-8-20-9-12(11)6-10/h4-7,14,17H,3,8-9H2,1-2H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine?
N-[(4-bromo-1-methylpyrazol-5-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine has a molecular weight of 336.23 g/mol, XLogP of 2.91, 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)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine is sourced from PubChem (CID 105054277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).