N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine

C16H18BrN3O — CID 104694426

IUPACN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESC#CCOc1ccc(Br)cc1CNCCc1ccnn1C
InChIInChI=1S/C16H18BrN3O/c1-3-10-21-16-5-4-14(17)11-13(16)12-18-8-6-15-7-9-19-20(15)2/h1,4-5,7,9,11,18H,6,8,10,12H2,2H3
InChIKeyWPRMNEPPYWOMIH-UHFFFAOYSA-N
MW348.24 g/mol
LogP2.53
Rot. Bonds7

About N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (PubChem CID 104694426) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
PubChem CID104694426
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESC#CCOc1ccc(Br)cc1CNCCc1ccnn1C
InChIInChI=1S/C16H18BrN3O/c1-3-10-21-16-5-4-14(17)11-13(16)12-18-8-6-15-7-9-19-20(15)2/h1,4-5,7,9,11,18H,6,8,10,12H2,2H3
InChIKeyWPRMNEPPYWOMIH-UHFFFAOYSA-N
XLogP2.53
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694333
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
CID 63452338
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639384
6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol
CID 103924218
methyl 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butanoate
CID 60782506
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103700599
N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 122176993
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
CID 113232314
1-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414636
1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 60659044
N-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694451

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (CID 104694426) is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is C#CCOc1ccc(Br)cc1CNCCc1ccnn1C.
What is the InChIKey of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The InChIKey is WPRMNEPPYWOMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-3-10-21-16-5-4-14(17)11-13(16)12-18-8-6-15-7-9-19-20(15)2/h1,4-5,7,9,11,18H,6,8,10,12H2,2H3.
What are the key properties of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine has a molecular weight of 348.24 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 104694426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).