N-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine

C13H16BrN3 — CID 104694451

IUPACN-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1CCNCc1cccc(Br)c1
InChIInChI=1S/C13H16BrN3/c1-17-13(6-8-16-17)5-7-15-10-11-3-2-4-12(14)9-11/h2-4,6,8-9,15H,5,7,10H2,1H3
InChIKeyQRHCGOFQWOLXRW-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.51
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine

N-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (PubChem CID 104694451) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
PubChem CID104694451
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC NameN-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1CCNCc1cccc(Br)c1
InChIInChI=1S/C13H16BrN3/c1-17-13(6-8-16-17)5-7-15-10-11-3-2-4-12(14)9-11/h2-4,6,8-9,15H,5,7,10H2,1H3
InChIKeyQRHCGOFQWOLXRW-UHFFFAOYSA-N
XLogP2.51
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694342
2-(2-methylpyrazol-3-yl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 104694287
2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 103005192
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694435
N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694333
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 113442257
N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103005329
N-[(4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694398
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694574
N-[(3-bromofuran-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694494
2-(3-methoxyphenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 25248276
N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694277

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (CID 104694451) is N-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is Cn1nccc1CCNCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The InChIKey is QRHCGOFQWOLXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-17-13(6-8-16-17)5-7-15-10-11-3-2-4-12(14)9-11/h2-4,6,8-9,15H,5,7,10H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
N-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine has a molecular weight of 294.20 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 104694451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).