N-[(5-chloro-2-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine

C16H22ClN3O — CID 105140902

IUPACN-[(5-chloro-2-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)ccc1OC)c1c(C)nn(C)c1C
InChIInChI=1S/C16H22ClN3O/c1-6-18-16(15-10(2)19-20(4)11(15)3)13-9-12(17)7-8-14(13)21-5/h7-9,16,18H,6H2,1-5H3
InChIKeyPTUMOCCOYUOMNA-UHFFFAOYSA-N
MW307.83 g/mol
LogP3.40
Rot. Bonds5

About N-[(5-chloro-2-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine

N-[(5-chloro-2-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine (PubChem CID 105140902) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
PubChem CID105140902
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC NameN-[(5-chloro-2-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)ccc1OC)c1c(C)nn(C)c1C
InChIInChI=1S/C16H22ClN3O/c1-6-18-16(15-10(2)19-20(4)11(15)3)13-9-12(17)7-8-14(13)21-5/h7-9,16,18H,6H2,1-5H3
InChIKeyPTUMOCCOYUOMNA-UHFFFAOYSA-N
XLogP3.40
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 105140922
N-[(2-fluoro-3-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 105174720
N-[(5-chloro-2-methoxyphenyl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 104546028
N-[(5-chloro-2-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]ethanamine
CID 82901739
N-[(5-chloro-2-methoxyphenyl)-(4-methylphenyl)methyl]ethanamine
CID 43489321
N-[(5-chloro-2-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43492434
N-[(2-chlorofuran-3-yl)-(5-chloro-2-methoxyphenyl)methyl]ethanamine
CID 106684605
N-[(2,5-dichlorophenyl)-(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 43626308
N-[(5-chloro-2-methoxyphenyl)-(6-methyl-3-pyridinyl)methyl]ethanamine
CID 115854831
N-[(5-chloro-2-methoxyphenyl)-(4-ethylphenyl)methyl]ethanamine
CID 43491448
N-[(2-bromo-3-methylphenyl)-(5-chloro-2-methoxyphenyl)methyl]ethanamine
CID 107982128
N-[(5-chloro-2-methoxyphenyl)-pyrazin-2-ylmethyl]ethanamine
CID 62789336

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine (CID 105140902) is N-[(5-chloro-2-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine is CCNC(c1cc(Cl)ccc1OC)c1c(C)nn(C)c1C.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is PTUMOCCOYUOMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-6-18-16(15-10(2)19-20(4)11(15)3)13-9-12(17)7-8-14(13)21-5/h7-9,16,18H,6H2,1-5H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine?
N-[(5-chloro-2-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 307.83 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 105140902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).