1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine

C16H22BrN3O — CID 103000046

IUPAC1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1OCCc1cnn(C)c1
InChIInChI=1S/C16H22BrN3O/c1-4-18-12(2)15-6-5-14(17)9-16(15)21-8-7-13-10-19-20(3)11-13/h5-6,9-12,18H,4,7-8H2,1-3H3
InChIKeyBOVFSEQHDCVMRG-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.47
Rot. Bonds7

About 1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine

1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine (PubChem CID 103000046) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine
PubChem CID103000046
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1OCCc1cnn(C)c1
InChIInChI=1S/C16H22BrN3O/c1-4-18-12(2)15-6-5-14(17)9-16(15)21-8-7-13-10-19-20(3)11-13/h5-6,9-12,18H,4,7-8H2,1-3H3
InChIKeyBOVFSEQHDCVMRG-UHFFFAOYSA-N
XLogP3.47
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine
CID 102947792
1-[4-bromo-2-(2-pyridin-4-ylethoxy)phenyl]-N-ethylethanamine
CID 102947767
1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine
CID 102999720
1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine
CID 82976092
1-[4-bromo-2-(2-methoxyethoxy)phenyl]-N-ethylethanamine
CID 82976363
1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine
CID 82956092
N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 102999740
1-[4-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-ethylethanamine
CID 102947675
5-bromo-2-fluoro-3-[2-(1-methylpyrazol-4-yl)ethoxy]pyridine
CID 167971668
1-(4-bromo-2-phenylmethoxyphenyl)-N-ethylethanamine
CID 82976068
N-[1-[4-bromo-2-(2-thiophen-3-ylethoxy)phenyl]ethyl]propan-1-amine
CID 102947829
1-methyl-4-[2-(2-propan-2-ylphenoxy)ethyl]pyrazole
CID 103016128

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine (CID 103000046) is 1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine is CCNC(C)c1ccc(Br)cc1OCCc1cnn(C)c1.
What is the InChIKey of 1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine?
The InChIKey is BOVFSEQHDCVMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-4-18-12(2)15-6-5-14(17)9-16(15)21-8-7-13-10-19-20(3)11-13/h5-6,9-12,18H,4,7-8H2,1-3H3.
What are the key properties of 1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine?
1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine has a molecular weight of 352.28 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine is sourced from PubChem (CID 103000046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).