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

C15H20BrN3 — CID 115858461

IUPACN-[(2-bromo-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)cc1Br)c1ccnn1C
InChIInChI=1S/C15H20BrN3/c1-4-8-17-15(14-7-9-18-19(14)3)12-6-5-11(2)10-13(12)16/h5-7,9-10,15,17H,4,8H2,1-3H3
InChIKeyPUXBPYKIVLJUCI-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.58
Rot. Bonds5

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

N-[(2-bromo-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 115858461) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID115858461
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC NameN-[(2-bromo-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)cc1Br)c1ccnn1C
InChIInChI=1S/C15H20BrN3/c1-4-8-17-15(14-7-9-18-19(14)3)12-6-5-11(2)10-13(12)16/h5-7,9-10,15,17H,4,8H2,1-3H3
InChIKeyPUXBPYKIVLJUCI-UHFFFAOYSA-N
XLogP3.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 107993253
N-[(2-fluoro-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858593
N-[(2-chloro-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 106857639
N-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 106857638
N-[(5-bromo-2-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858618
N-[(1,5-dimethylpyrazol-4-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 105148542
N-[(3,6-dimethylpyridazin-4-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 105148759
N-[(2-methylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
CID 115858376
N-[(2-chloro-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]ethanamine
CID 106857640
N-[(2-fluoro-3-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858738
N-[(3-chloro-5-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858459
N-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858444

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine (CID 115858461) is N-[(2-bromo-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(C)cc1Br)c1ccnn1C.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is PUXBPYKIVLJUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-4-8-17-15(14-7-9-18-19(14)3)12-6-5-11(2)10-13(12)16/h5-7,9-10,15,17H,4,8H2,1-3H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
N-[(2-bromo-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 322.25 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 115858461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).