N-[(4-chloro-1-methylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine

C16H22ClN3 — CID 105046319

IUPACN-[(4-chloro-1-methylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine
SMILESCCNC(c1c(C)cc(C)cc1C)c1c(Cl)cnn1C
InChIInChI=1S/C16H22ClN3/c1-6-18-15(16-13(17)9-19-20(16)5)14-11(3)7-10(2)8-12(14)4/h7-9,15,18H,6H2,1-5H3
InChIKeyLFSNDWSIBQQFHC-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.70
Rot. Bonds4

About N-[(4-chloro-1-methylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine

N-[(4-chloro-1-methylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine (PubChem CID 105046319) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is N-[(4-chloro-1-methylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-1-methylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine
PubChem CID105046319
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC NameN-[(4-chloro-1-methylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine
SMILESCCNC(c1c(C)cc(C)cc1C)c1c(Cl)cnn1C
InChIInChI=1S/C16H22ClN3/c1-6-18-15(16-13(17)9-19-20(16)5)14-11(3)7-10(2)8-12(14)4/h7-9,15,18H,6H2,1-5H3
InChIKeyLFSNDWSIBQQFHC-UHFFFAOYSA-N
XLogP3.70
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine
CID 114648823
1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine
CID 105042480
N-[(3-methyltriazol-4-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 105043354
N-[(4-chloro-1-methylpyrazol-5-yl)-(4-ethoxyphenyl)methyl]ethanamine
CID 105046393
N-[(4-chloro-1-methylpyrazol-5-yl)-(1H-imidazol-2-yl)methyl]ethanamine
CID 114658469
3-(4-chloro-1-methylpyrazol-5-yl)-N-ethylbutan-2-amine
CID 114662988
N-[(5-chloro-2-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 105046381
N-[(3-bromo-2-chlorophenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105046639
N-[(2-chloro-4-methylphenyl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 106861014
N-[(4-chloro-1-methylpyrazol-5-yl)-thieno[3,2-b]pyridin-6-ylmethyl]ethanamine
CID 114659039
N-[(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 43491174
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethyl-2-(4-methylphenyl)sulfanylethanamine
CID 114656151

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine (CID 105046319) is N-[(4-chloro-1-methylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-1-methylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-1-methylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine is CCNC(c1c(C)cc(C)cc1C)c1c(Cl)cnn1C.
What is the InChIKey of N-[(4-chloro-1-methylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine?
The InChIKey is LFSNDWSIBQQFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-6-18-15(16-13(17)9-19-20(16)5)14-11(3)7-10(2)8-12(14)4/h7-9,15,18H,6H2,1-5H3.
What are the key properties of N-[(4-chloro-1-methylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine?
N-[(4-chloro-1-methylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine has a molecular weight of 291.83 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-methylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 105046319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).