N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine

C16H22BrN3O — CID 115751532

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
SMILESCOc1ccc(Br)c(CNCCCn2nc(C)cc2C)c1
InChIInChI=1S/C16H22BrN3O/c1-12-9-13(2)20(19-12)8-4-7-18-11-14-10-15(21-3)5-6-16(14)17/h5-6,9-10,18H,4,7-8,11H2,1-3H3
InChIKeySPQQHTHAGSEKPN-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.45
Rot. Bonds7

About N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine

N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine (PubChem CID 115751532) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
PubChem CID115751532
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
SMILESCOc1ccc(Br)c(CNCCCn2nc(C)cc2C)c1
InChIInChI=1S/C16H22BrN3O/c1-12-9-13(2)20(19-12)8-4-7-18-11-14-10-15(21-3)5-6-16(14)17/h5-6,9-10,18H,4,7-8,11H2,1-3H3
InChIKeySPQQHTHAGSEKPN-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
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

3-(3,5-dimethylpyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]propan-1-amine
CID 78804066
N-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 78804313
N-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 80682321
3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 78804298
N-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 115572090
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methoxypyridin-2-amine
CID 104696655
N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 65324170
N-[(4,5-dimethoxy-2-phenylphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 119110843
N-[(2-chloro-4-methylphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 106863309
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 65324178
N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 78804287
N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491451

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine (CID 115751532) is N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine is COc1ccc(Br)c(CNCCCn2nc(C)cc2C)c1.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
The InChIKey is SPQQHTHAGSEKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-12-9-13(2)20(19-12)8-4-7-18-11-14-10-15(21-3)5-6-16(14)17/h5-6,9-10,18H,4,7-8,11H2,1-3H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine has a molecular weight of 352.28 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine is sourced from PubChem (CID 115751532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).