N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine

C14H17Br2N3O — CID 104626755

IUPACN-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCOc1c(Br)cc(Br)cc1CNCCc1ccn(C)n1
InChIInChI=1S/C14H17Br2N3O/c1-19-6-4-12(18-19)3-5-17-9-10-7-11(15)8-13(16)14(10)20-2/h4,6-8,17H,3,5,9H2,1-2H3
InChIKeyMUWDRLLMGRLDQC-UHFFFAOYSA-N
MW403.12 g/mol
LogP3.29
Rot. Bonds6

About N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine (PubChem CID 104626755) has the molecular formula C14H17Br2N3O and a molecular weight of 403.12 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
PubChem CID104626755
Molecular FormulaC14H17Br2N3O
Molecular Weight403.12 g/mol
Exact Mass400.97
IUPAC NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCOc1c(Br)cc(Br)cc1CNCCc1ccn(C)n1
InChIInChI=1S/C14H17Br2N3O/c1-19-6-4-12(18-19)3-5-17-9-10-7-11(15)8-13(16)14(10)20-2/h4,6-8,17H,3,5,9H2,1-2H3
InChIKeyMUWDRLLMGRLDQC-UHFFFAOYSA-N
XLogP3.29
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.12
LogP ≤ 53.29
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-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-pyridin-2-ylethanamine
CID 43220632
4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 113434581
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17290053
N-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626842
2-(1-methylpyrazol-3-yl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 104627051
4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 104651121
N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 113434541
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78943295
N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 113461526
1,5-dimethyl-4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]pyrrole-2-carbonitrile
CID 104626788
2,2-dimethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]ethanamine
CID 106104206
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,2-difluoroethanamine
CID 115405637

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine (CID 104626755) is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine is COc1c(Br)cc(Br)cc1CNCCc1ccn(C)n1.
What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The InChIKey is MUWDRLLMGRLDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2N3O/c1-19-6-4-12(18-19)3-5-17-9-10-7-11(15)8-13(16)14(10)20-2/h4,6-8,17H,3,5,9H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine has a molecular weight of 403.12 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 104626755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).