1-(2-chloro-5-ethoxy-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine

C16H22ClN3O2 — CID 131908516

IUPAC1-(2-chloro-5-ethoxy-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCCOc1cc(CN(C)Cc2cn[nH]c2C)c(Cl)cc1OC
InChIInChI=1S/C16H22ClN3O2/c1-5-22-16-6-12(14(17)7-15(16)21-4)9-20(3)10-13-8-18-19-11(13)2/h6-8H,5,9-10H2,1-4H3,(H,18,19)
InChIKeySFIZJKURCUGMKF-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.41
Rot. Bonds7

About 1-(2-chloro-5-ethoxy-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine

1-(2-chloro-5-ethoxy-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine (PubChem CID 131908516) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-(2-chloro-5-ethoxy-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-chloro-5-ethoxy-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
PubChem CID131908516
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name1-(2-chloro-5-ethoxy-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCCOc1cc(CN(C)Cc2cn[nH]c2C)c(Cl)cc1OC
InChIInChI=1S/C16H22ClN3O2/c1-5-22-16-6-12(14(17)7-15(16)21-4)9-20(3)10-13-8-18-19-11(13)2/h6-8H,5,9-10H2,1-4H3,(H,18,19)
InChIKeySFIZJKURCUGMKF-UHFFFAOYSA-N
XLogP3.41
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-ethoxy-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(2-chloro-5-ethoxy-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine (CID 131908516) is 1-(2-chloro-5-ethoxy-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-chloro-5-ethoxy-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(2-chloro-5-ethoxy-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine is CCOc1cc(CN(C)Cc2cn[nH]c2C)c(Cl)cc1OC.
What is the InChIKey of 1-(2-chloro-5-ethoxy-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine?
The InChIKey is SFIZJKURCUGMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-5-22-16-6-12(14(17)7-15(16)21-4)9-20(3)10-13-8-18-19-11(13)2/h6-8H,5,9-10H2,1-4H3,(H,18,19).
What are the key properties of 1-(2-chloro-5-ethoxy-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine?
1-(2-chloro-5-ethoxy-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine has a molecular weight of 323.82 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-ethoxy-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 131908516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).