N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine

C14H18BrN3O — CID 103650750

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
SMILESCOc1ccc(Br)cc1CNCCn1cc(C)cn1
InChIInChI=1S/C14H18BrN3O/c1-11-8-17-18(10-11)6-5-16-9-12-7-13(15)3-4-14(12)19-2/h3-4,7-8,10,16H,5-6,9H2,1-2H3
InChIKeySVOALNHVDVPIAX-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.75
Rot. Bonds6

About N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine

N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine (PubChem CID 103650750) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
PubChem CID103650750
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
SMILESCOc1ccc(Br)cc1CNCCn1cc(C)cn1
InChIInChI=1S/C14H18BrN3O/c1-11-8-17-18(10-11)6-5-16-9-12-7-13(15)3-4-14(12)19-2/h3-4,7-8,10,16H,5-6,9H2,1-2H3
InChIKeySVOALNHVDVPIAX-UHFFFAOYSA-N
XLogP2.75
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103649568
N-[(4,5-dimethoxy-2-phenylphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 119127608
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205817
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine
CID 43729032
(1R)-1-(2-methoxy-5-methylphenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol
CID 95350933
N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 119127593
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 106844843
N-[(4-methylphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103649741
N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 105352551
N-[[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 119127589
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine (CID 103650750) is N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine is COc1ccc(Br)cc1CNCCn1cc(C)cn1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The InChIKey is SVOALNHVDVPIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-11-8-17-18(10-11)6-5-16-9-12-7-13(15)3-4-14(12)19-2/h3-4,7-8,10,16H,5-6,9H2,1-2H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine has a molecular weight of 324.22 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine is sourced from PubChem (CID 103650750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).