N-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine

C13H15BrClN3 — CID 114269044

IUPACN-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cnn(C)c1)c1c(Cl)cccc1Br
InChIInChI=1S/C13H15BrClN3/c1-3-16-13(9-7-17-18(2)8-9)12-10(14)5-4-6-11(12)15/h4-8,13,16H,3H2,1-2H3
InChIKeyJEISQDSTCGJDCL-UHFFFAOYSA-N
MW328.64 g/mol
LogP3.53
Rot. Bonds4

About N-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine

N-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 114269044) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is N-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID114269044
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC NameN-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cnn(C)c1)c1c(Cl)cccc1Br
InChIInChI=1S/C13H15BrClN3/c1-3-16-13(9-7-17-18(2)8-9)12-10(14)5-4-6-11(12)15/h4-8,13,16H,3H2,1-2H3
InChIKeyJEISQDSTCGJDCL-UHFFFAOYSA-N
XLogP3.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115808627
N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 113337190
N-[(2-bromo-6-chlorophenyl)-(furan-3-yl)methyl]ethanamine
CID 114269039
N-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 114887322
[(2-chloro-6-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]hydrazine
CID 105288642
N-[(3,5-dichlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43492483
N-[(1-methylpyrazol-4-yl)-naphthalen-1-ylmethyl]ethanamine
CID 43492495
N-[(5-chlorofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 106691547
N-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 113398631
N-[(2,3-dimethylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43492469
N-[(2-bromophenyl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 43497333
N-[(3-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43492453

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine (CID 114269044) is N-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine is CCNC(c1cnn(C)c1)c1c(Cl)cccc1Br.
What is the InChIKey of N-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is JEISQDSTCGJDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-3-16-13(9-7-17-18(2)8-9)12-10(14)5-4-6-11(12)15/h4-8,13,16H,3H2,1-2H3.
What are the key properties of N-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
N-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 328.64 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 114269044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).