1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine

C16H22ClN3O — CID 102999720

IUPAC1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1cc(Cl)ccc1OCCc1cnn(C)c1
InChIInChI=1S/C16H22ClN3O/c1-4-18-12(2)15-9-14(17)5-6-16(15)21-8-7-13-10-19-20(3)11-13/h5-6,9-12,18H,4,7-8H2,1-3H3
InChIKeySNXLFRDHSUBMJT-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.37
Rot. Bonds7

About 1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine

1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine (PubChem CID 102999720) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine
PubChem CID102999720
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1cc(Cl)ccc1OCCc1cnn(C)c1
InChIInChI=1S/C16H22ClN3O/c1-4-18-12(2)15-9-14(17)5-6-16(15)21-8-7-13-10-19-20(3)11-13/h5-6,9-12,18H,4,7-8H2,1-3H3
InChIKeySNXLFRDHSUBMJT-UHFFFAOYSA-N
XLogP3.37
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-methylethanamine
CID 102999718
1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine
CID 103000046
N-[[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]ethanamine
CID 102999588
1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-N-ethylethanamine
CID 62074237
3-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]propan-1-ol
CID 62073207
1-(5-chloro-2-hexoxyphenyl)-N-ethylethanamine
CID 55194219
1-methyl-4-[2-(2-propan-2-ylphenoxy)ethyl]pyrazole
CID 103016128
(1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 78932663
(1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 28600399
N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 102999740
1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine
CID 102947792
2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]acetonitrile
CID 62073205

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine?
The IUPAC name of 1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine (CID 102999720) is 1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine is CCNC(C)c1cc(Cl)ccc1OCCc1cnn(C)c1.
What is the InChIKey of 1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine?
The InChIKey is SNXLFRDHSUBMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-4-18-12(2)15-9-14(17)5-6-16(15)21-8-7-13-10-19-20(3)11-13/h5-6,9-12,18H,4,7-8H2,1-3H3.
What are the key properties of 1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine?
1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine has a molecular weight of 307.82 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine is sourced from PubChem (CID 102999720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).