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

C14H18BrN3 — CID 80678771

IUPACN-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCn1cc(CN(CCBr)Cc2ccccc2)cn1
InChIInChI=1S/C14H18BrN3/c1-17-10-14(9-16-17)12-18(8-7-15)11-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyACPQOBPADIXQPZ-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.82
Rot. Bonds6

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

N-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 80678771) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is N-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID80678771
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC NameN-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCn1cc(CN(CCBr)Cc2ccccc2)cn1
InChIInChI=1S/C14H18BrN3/c1-17-10-14(9-16-17)12-18(8-7-15)11-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyACPQOBPADIXQPZ-UHFFFAOYSA-N
XLogP2.82
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline
CID 62125850
3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline
CID 55041381
4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole
CID 79453870
2-[N-[(1-methylpyrazol-4-yl)methyl]anilino]ethanol
CID 110881469
9-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]nonan-1-amine
CID 105343668
N'-benzyl-N'-[(1-ethylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 62127057
4-(2-bromoethyl)-1-methylpyrazole
CID 54593836
N'-benzyl-N'-[(1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 104869964
ethane;4-ethyl-1-methylpyrazole
CID 143829284
2-[benzyl(2-hydroxyethyl)amino]-1-(1-methylpyrazol-4-yl)ethanone
CID 170711377
N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 80680300
N-[(1-methylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 126966764

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (CID 80678771) is N-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is Cn1cc(CN(CCBr)Cc2ccccc2)cn1.
What is the InChIKey of N-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is ACPQOBPADIXQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-17-10-14(9-16-17)12-18(8-7-15)11-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12H2,1H3.
What are the key properties of N-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
N-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 308.22 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 80678771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).