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

C14H18BrN3 — CID 102772156

IUPAC[3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine
SMILESCc1nn(Cc2ccc(CN)cc2Br)c(C)c1C
InChIInChI=1S/C14H18BrN3/c1-9-10(2)17-18(11(9)3)8-13-5-4-12(7-16)6-14(13)15/h4-6H,7-8,16H2,1-3H3
InChIKeyMBJPQEQVGAQRTG-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.08
Rot. Bonds3

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

[3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine (PubChem CID 102772156) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is [3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine
PubChem CID102772156
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name[3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine
SMILESCc1nn(Cc2ccc(CN)cc2Br)c(C)c1C
InChIInChI=1S/C14H18BrN3/c1-9-10(2)17-18(11(9)3)8-13-5-4-12(7-16)6-14(13)15/h4-6H,7-8,16H2,1-3H3
InChIKeyMBJPQEQVGAQRTG-UHFFFAOYSA-N
XLogP3.08
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 61226128
[5-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 63289261
3-bromo-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 62130009
N-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772070
N-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772164
5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 62101913
[4-(aminomethyl)-3-bromophenyl]methanamine;hydrochloride
CID 162330321
[5-[(3,4,5-trimethylpyrazol-1-yl)methyl]furan-2-yl]methanamine
CID 62441349
[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 62728744
2-methoxy-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 61225934
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline
CID 64770630
3-bromo-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzohydrazide
CID 102774824

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine?
The IUPAC name of [3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine (CID 102772156) is [3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine?
The canonical SMILES for [3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine is Cc1nn(Cc2ccc(CN)cc2Br)c(C)c1C.
What is the InChIKey of [3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine?
The InChIKey is MBJPQEQVGAQRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-9-10(2)17-18(11(9)3)8-13-5-4-12(7-16)6-14(13)15/h4-6H,7-8,16H2,1-3H3.
What are the key properties of [3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine?
[3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine has a molecular weight of 308.22 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine is sourced from PubChem (CID 102772156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).