N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine

C14H17Br2N3 — CID 105054020

IUPACN-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(C)c1)c1c(Br)cnn1C
InChIInChI=1S/C14H17Br2N3/c1-4-17-13(14-12(16)8-18-19(14)3)10-5-6-11(15)9(2)7-10/h5-8,13,17H,4H2,1-3H3
InChIKeyVLHKXDBHBWRGNY-UHFFFAOYSA-N
MW387.12 g/mol
LogP3.95
Rot. Bonds4

About N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine

N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine (PubChem CID 105054020) has the molecular formula C14H17Br2N3 and a molecular weight of 387.12 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
PubChem CID105054020
Molecular FormulaC14H17Br2N3
Molecular Weight387.12 g/mol
Exact Mass384.98
IUPAC NameN-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(C)c1)c1c(Br)cnn1C
InChIInChI=1S/C14H17Br2N3/c1-4-17-13(14-12(16)8-18-19(14)3)10-5-6-11(15)9(2)7-10/h5-8,13,17H,4H2,1-3H3
InChIKeyVLHKXDBHBWRGNY-UHFFFAOYSA-N
XLogP3.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.12
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105054003
N-[(4-bromo-1-methylpyrazol-5-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
CID 105054277
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-[(3-bromo-4-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 105042122
N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 105189738
N-[(4-bromo-1-methylpyrazol-5-yl)-(6-methyl-2-pyridinyl)methyl]ethanamine
CID 114651558
[(4-bromo-1-methylpyrazol-5-yl)-(4-fluoro-3-methylphenyl)methyl]hydrazine
CID 105204136
N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine
CID 105054034
N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 105053991
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine
CID 103216485
N-[(4-bromo-1-methylpyrazol-5-yl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 114646039

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine (CID 105054020) is N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine is CCNC(c1ccc(Br)c(C)c1)c1c(Br)cnn1C.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine?
The InChIKey is VLHKXDBHBWRGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2N3/c1-4-17-13(14-12(16)8-18-19(14)3)10-5-6-11(15)9(2)7-10/h5-8,13,17H,4H2,1-3H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine?
N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine has a molecular weight of 387.12 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 105054020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).