N-[(2-bromo-3,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine

C14H18BrN3O2 — CID 56781264

IUPACN-[(2-bromo-3,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine
SMILESCOc1ccc(CNCCn2cccn2)c(Br)c1OC
InChIInChI=1S/C14H18BrN3O2/c1-19-12-5-4-11(13(15)14(12)20-2)10-16-7-9-18-8-3-6-17-18/h3-6,8,16H,7,9-10H2,1-2H3
InChIKeyBADSFUGWFGTNQO-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.45
Rot. Bonds7

About N-[(2-bromo-3,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine

N-[(2-bromo-3,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine (PubChem CID 56781264) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is N-[(2-bromo-3,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine.

Molecular Properties

Compound NameN-[(2-bromo-3,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine
PubChem CID56781264
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC NameN-[(2-bromo-3,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine
SMILESCOc1ccc(CNCCn2cccn2)c(Br)c1OC
InChIInChI=1S/C14H18BrN3O2/c1-19-12-5-4-11(13(15)14(12)20-2)10-16-7-9-18-8-3-6-17-18/h3-6,8,16H,7,9-10H2,1-2H3
InChIKeyBADSFUGWFGTNQO-UHFFFAOYSA-N
XLogP2.45
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine
CID 61070547
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-pyrazol-1-ylethanamine
CID 61071668
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592087
N-[(3-ethoxy-2-methoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592078
N-[(2,4-dimethylphenyl)methyl]-2-pyrazol-1-ylethanamine
CID 61070927
N-[[5-methoxy-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 61491744
N-[(1-methylindol-3-yl)methyl]-2-pyrazol-1-ylethanamine
CID 107235485
N-[[5-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63058034
N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592081
2-pyrazol-1-yl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]ethanamine
CID 62473154
N-[(6-methoxy-2-pyridinyl)methyl]-2-pyrazol-1-ylethanamine
CID 63984877
2-ethoxy-6-[(2-pyrazol-1-ylethylamino)methyl]phenol
CID 61459821

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine?
The IUPAC name of N-[(2-bromo-3,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine (CID 56781264) is N-[(2-bromo-3,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine.
What is the SMILES notation for N-[(2-bromo-3,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine?
The canonical SMILES for N-[(2-bromo-3,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine is COc1ccc(CNCCn2cccn2)c(Br)c1OC.
What is the InChIKey of N-[(2-bromo-3,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine?
The InChIKey is BADSFUGWFGTNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-19-12-5-4-11(13(15)14(12)20-2)10-16-7-9-18-8-3-6-17-18/h3-6,8,16H,7,9-10H2,1-2H3.
What are the key properties of N-[(2-bromo-3,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine?
N-[(2-bromo-3,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine has a molecular weight of 340.22 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine is sourced from PubChem (CID 56781264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).