2-(4-bromophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine

C16H22BrN3O — CID 115608408

IUPAC2-(4-bromophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine
SMILESCOc1c(CNC(C)(C)c2ccc(Br)cc2)c(C)nn1C
InChIInChI=1S/C16H22BrN3O/c1-11-14(15(21-5)20(4)19-11)10-18-16(2,3)12-6-8-13(17)9-7-12/h6-9,18H,10H2,1-5H3
InChIKeyLHDNGEHADYXQJY-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.52
Rot. Bonds5

About 2-(4-bromophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine

2-(4-bromophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine (PubChem CID 115608408) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine
PubChem CID115608408
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name2-(4-bromophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine
SMILESCOc1c(CNC(C)(C)c2ccc(Br)cc2)c(C)nn1C
InChIInChI=1S/C16H22BrN3O/c1-11-14(15(21-5)20(4)19-11)10-18-16(2,3)12-6-8-13(17)9-7-12/h6-9,18H,10H2,1-5H3
InChIKeyLHDNGEHADYXQJY-UHFFFAOYSA-N
XLogP3.52
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 104599966
4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 107797338
2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbutan-1-ol
CID 113463407
4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 107787532
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,6-dimethylpyridin-3-amine
CID 104624437
2-ethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]propane-1,3-diol
CID 114010486
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 115884025
6-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 86791062
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methylthiophen-2-yl)methanamine
CID 113229317
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanylaniline
CID 115884163
[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]methanol
CID 115777892
3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 115909528

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine?
The IUPAC name of 2-(4-bromophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine (CID 115608408) is 2-(4-bromophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine.
What is the SMILES notation for 2-(4-bromophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine?
The canonical SMILES for 2-(4-bromophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine is COc1c(CNC(C)(C)c2ccc(Br)cc2)c(C)nn1C.
What is the InChIKey of 2-(4-bromophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine?
The InChIKey is LHDNGEHADYXQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-11-14(15(21-5)20(4)19-11)10-18-16(2,3)12-6-8-13(17)9-7-12/h6-9,18H,10H2,1-5H3.
What are the key properties of 2-(4-bromophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine?
2-(4-bromophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine has a molecular weight of 352.28 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 115608408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).