1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine

C15H20BrN3 — CID 79174504

IUPAC1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1cc(CNCc2c(C)nn(C)c2C)ccc1Br
InChIInChI=1S/C15H20BrN3/c1-10-7-13(5-6-15(10)16)8-17-9-14-11(2)18-19(4)12(14)3/h5-7,17H,8-9H2,1-4H3
InChIKeyMMSDRFMGUIYGBP-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.40
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine

1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine (PubChem CID 79174504) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
PubChem CID79174504
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1cc(CNCc2c(C)nn(C)c2C)ccc1Br
InChIInChI=1S/C15H20BrN3/c1-10-7-13(5-6-15(10)16)8-17-9-14-11(2)18-19(4)12(14)3/h5-7,17H,8-9H2,1-4H3
InChIKeyMMSDRFMGUIYGBP-UHFFFAOYSA-N
XLogP3.40
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 28738492
2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol
CID 78960630
1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 66472217
1-pyridin-4-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 28670467
4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 60776965
1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 78971573
1-(3-propan-2-yloxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 112730009
1-(4-bromo-3-methylphenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 66472439
N-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 78989804
1-(5-methyl-3-pyridinyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 103864327
4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 54863746
1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 60957957

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine (CID 79174504) is 1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine is Cc1cc(CNCc2c(C)nn(C)c2C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The InChIKey is MMSDRFMGUIYGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-10-7-13(5-6-15(10)16)8-17-9-14-11(2)18-19(4)12(14)3/h5-7,17H,8-9H2,1-4H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine has a molecular weight of 322.25 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 79174504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).