1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine

C22H26BrN3O2 — CID 166366000

IUPAC1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCCCOc1c(Br)cc(CNCc2cn[nH]c2-c2ccccc2)cc1OCC
InChIInChI=1S/C22H26BrN3O2/c1-3-10-28-22-19(23)11-16(12-20(22)27-4-2)13-24-14-18-15-25-26-21(18)17-8-6-5-7-9-17/h5-9,11-12,15,24H,3-4,10,13-14H2,1-2H3,(H,25,26)
InChIKeyGVAFRQFSFBLASL-UHFFFAOYSA-N
MW444.37 g/mol
LogP5.32
Rot. Bonds10

About 1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine

1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine (PubChem CID 166366000) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is 1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
PubChem CID166366000
Molecular FormulaC22H26BrN3O2
Molecular Weight444.37 g/mol
Exact Mass443.12
IUPAC Name1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCCCOc1c(Br)cc(CNCc2cn[nH]c2-c2ccccc2)cc1OCC
InChIInChI=1S/C22H26BrN3O2/c1-3-10-28-22-19(23)11-16(12-20(22)27-4-2)13-24-14-18-15-25-26-21(18)17-8-6-5-7-9-17/h5-9,11-12,15,24H,3-4,10,13-14H2,1-2H3,(H,25,26)
InChIKeyGVAFRQFSFBLASL-UHFFFAOYSA-N
XLogP5.32
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.37
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine with MolForge

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Related Compounds

N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylmethanamine
CID 29226744
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
CID 2217249
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine;hydrochloride
CID 17208159
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292852
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline
CID 126120288
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 29227055
2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 43626932
(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
CID 29226823
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 29227314
2-ethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 115655543
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 4717383

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine (CID 166366000) is 1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine is CCCOc1c(Br)cc(CNCc2cn[nH]c2-c2ccccc2)cc1OCC.
What is the InChIKey of 1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine?
The InChIKey is GVAFRQFSFBLASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2/c1-3-10-28-22-19(23)11-16(12-20(22)27-4-2)13-24-14-18-15-25-26-21(18)17-8-6-5-7-9-17/h5-9,11-12,15,24H,3-4,10,13-14H2,1-2H3,(H,25,26).
What are the key properties of 1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine?
1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine has a molecular weight of 444.37 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 166366000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).