N-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine

C15H20BrN3O — CID 115858444

IUPACN-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(Br)c1)c1ccnn1C
InChIInChI=1S/C15H20BrN3O/c1-4-8-17-15(13-7-9-18-19(13)2)11-5-6-14(20-3)12(16)10-11/h5-7,9-10,15,17H,4,8H2,1-3H3
InChIKeyVIEQKKMHWOGMRO-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.28
Rot. Bonds6

About N-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine

N-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 115858444) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID115858444
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC NameN-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(Br)c1)c1ccnn1C
InChIInChI=1S/C15H20BrN3O/c1-4-8-17-15(13-7-9-18-19(13)2)11-5-6-14(20-3)12(16)10-11/h5-7,9-10,15,17H,4,8H2,1-3H3
InChIKeyVIEQKKMHWOGMRO-UHFFFAOYSA-N
XLogP3.28
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 115858716
N-[(4-chloro-3-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 105164640
N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 105053991
N-[(3-bromo-4-methoxyphenyl)-(4-bromophenyl)methyl]propan-1-amine
CID 43493875
N-[(3-bromo-4-methoxyphenyl)-(4-chlorophenyl)methyl]propan-1-amine
CID 43493876
N-[(4-fluorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 63961802
N-[(3-bromo-4-methoxyphenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 43493838
N-[(4-chloro-2-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858611
N-[(3-bromo-4-methoxyphenyl)-(3-methylphenyl)methyl]propan-1-amine
CID 43493872
N-[(3-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]ethanamine
CID 113337176
3-[(3-bromo-4-methoxyphenyl)-(propylamino)methyl]pyridin-4-amine
CID 106950927
N-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
CID 105010525

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine (CID 115858444) is N-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(OC)c(Br)c1)c1ccnn1C.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is VIEQKKMHWOGMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-4-8-17-15(13-7-9-18-19(13)2)11-5-6-14(20-3)12(16)10-11/h5-7,9-10,15,17H,4,8H2,1-3H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
N-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 338.25 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 115858444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).