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

C15H20BrN3O — CID 103134499

IUPACN-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccn(C)n1)c1ccc(Br)cc1OC
InChIInChI=1S/C15H20BrN3O/c1-4-8-17-15(13-7-9-19(2)18-13)12-6-5-11(16)10-14(12)20-3/h5-7,9-10,15,17H,4,8H2,1-3H3
InChIKeyMEBJUDYWMGQFHM-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.28
Rot. Bonds6

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

N-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 103134499) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is N-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID103134499
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC NameN-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccn(C)n1)c1ccc(Br)cc1OC
InChIInChI=1S/C15H20BrN3O/c1-4-8-17-15(13-7-9-19(2)18-13)12-6-5-11(16)10-14(12)20-3/h5-7,9-10,15,17H,4,8H2,1-3H3
InChIKeyMEBJUDYWMGQFHM-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

N-[(2-fluoro-3-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82808455
N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135354
N-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine
CID 106464593
N-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 115368935
N-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 107947083
N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 106645666
N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103130800
N-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135450
N-[(5-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103131480
N-[(2-tert-butylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135640
N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 115368982
N-[(3,5-dichlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135352

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine (CID 103134499) is N-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1ccn(C)n1)c1ccc(Br)cc1OC.
What is the InChIKey of N-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is MEBJUDYWMGQFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-4-8-17-15(13-7-9-19(2)18-13)12-6-5-11(16)10-14(12)20-3/h5-7,9-10,15,17H,4,8H2,1-3H3.
What are the key properties of N-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
N-[(4-bromo-2-methoxyphenyl)-(1-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-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 103134499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).