N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine

C15H20BrN3 — CID 62446746

IUPACN-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccccc1Cn1nc(C)c(Br)c1C
InChIInChI=1S/C15H20BrN3/c1-4-17-9-13-7-5-6-8-14(13)10-19-12(3)15(16)11(2)18-19/h5-8,17H,4,9-10H2,1-3H3
InChIKeyKQRNVEVBMQCVHW-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.42
Rot. Bonds5

About N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine

N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine (PubChem CID 62446746) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
PubChem CID62446746
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC NameN-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccccc1Cn1nc(C)c(Br)c1C
InChIInChI=1S/C15H20BrN3/c1-4-17-9-13-7-5-6-8-14(13)10-19-12(3)15(16)11(2)18-19/h5-8,17H,4,9-10H2,1-3H3
InChIKeyKQRNVEVBMQCVHW-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-methylmethanamine
CID 62446745
N-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772070
N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
CID 55038754
N-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]ethanamine
CID 62448437
N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine
CID 62447871
2-amino-6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
CID 104824961
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methylquinoline
CID 79032417
N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 62448799
N-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772164
N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80729108
N-[[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 114930880
[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol
CID 43647395

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine (CID 62446746) is N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine is CCNCc1ccccc1Cn1nc(C)c(Br)c1C.
What is the InChIKey of N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine?
The InChIKey is KQRNVEVBMQCVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-4-17-9-13-7-5-6-8-14(13)10-19-12(3)15(16)11(2)18-19/h5-8,17H,4,9-10H2,1-3H3.
What are the key properties of N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine?
N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine has a molecular weight of 322.25 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 62446746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).