N-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine

C14H17Br2N3O — CID 107742010

IUPACN-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCc2ccn(C)n2)c(Br)c1
InChIInChI=1S/C14H17Br2N3O/c1-3-17-8-10-6-12(15)14(13(16)7-10)20-9-11-4-5-19(2)18-11/h4-7,17H,3,8-9H2,1-2H3
InChIKeyBSNHTSHMJZGOJJ-UHFFFAOYSA-N
MW403.12 g/mol
LogP3.63
Rot. Bonds6

About N-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine

N-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine (PubChem CID 107742010) has the molecular formula C14H17Br2N3O and a molecular weight of 403.12 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine
PubChem CID107742010
Molecular FormulaC14H17Br2N3O
Molecular Weight403.12 g/mol
Exact Mass400.97
IUPAC NameN-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCc2ccn(C)n2)c(Br)c1
InChIInChI=1S/C14H17Br2N3O/c1-3-17-8-10-6-12(15)14(13(16)7-10)20-9-11-4-5-19(2)18-11/h4-7,17H,3,8-9H2,1-2H3
InChIKeyBSNHTSHMJZGOJJ-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine with MolForge

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Related Compounds

N-[[5-chloro-3-methoxy-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 104664579
N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742064
N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742220
N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 107742257
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
CID 107742112
N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
CID 107742175
[3,5-dibromo-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]methanol
CID 107739141
N-[[3,5-dibromo-4-[(3-chloro-4-pyridinyl)methoxy]phenyl]methyl]ethanamine
CID 107742115
3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline
CID 82865662
N-[[3,5-dichloro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]propan-1-amine
CID 82865368
N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 82867089
N-[[3-bromo-5-ethoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine
CID 60889284

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine (CID 107742010) is N-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine is CCNCc1cc(Br)c(OCc2ccn(C)n2)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine?
The InChIKey is BSNHTSHMJZGOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2N3O/c1-3-17-8-10-6-12(15)14(13(16)7-10)20-9-11-4-5-19(2)18-11/h4-7,17H,3,8-9H2,1-2H3.
What are the key properties of N-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine?
N-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine has a molecular weight of 403.12 g/mol, XLogP of 3.63, 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-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 107742010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).