2-(2-chloro-4-methylphenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine

C17H26ClNO2 — CID 106868855

IUPAC2-(2-chloro-4-methylphenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine
SMILESCCOC1(C(Cc2ccc(C)cc2Cl)NC)CCOCC1
InChIInChI=1S/C17H26ClNO2/c1-4-21-17(7-9-20-10-8-17)16(19-3)12-14-6-5-13(2)11-15(14)18/h5-6,11,16,19H,4,7-10,12H2,1-3H3
InChIKeyZIRJMZOFWNRRAH-UHFFFAOYSA-N
MW311.85 g/mol
LogP3.36
Rot. Bonds6

About 2-(2-chloro-4-methylphenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine

2-(2-chloro-4-methylphenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine (PubChem CID 106868855) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine
PubChem CID106868855
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name2-(2-chloro-4-methylphenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine
SMILESCCOC1(C(Cc2ccc(C)cc2Cl)NC)CCOCC1
InChIInChI=1S/C17H26ClNO2/c1-4-21-17(7-9-20-10-8-17)16(19-3)12-14-6-5-13(2)11-15(14)18/h5-6,11,16,19H,4,7-10,12H2,1-3H3
InChIKeyZIRJMZOFWNRRAH-UHFFFAOYSA-N
XLogP3.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-chlorophenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine
CID 116765561
[2-(2,4-dichlorophenyl)-1-(4-ethoxyoxan-4-yl)ethyl]hydrazine
CID 105276920
2-(4-bromophenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine
CID 116765716
2-(2-chloro-4-methylphenyl)-1-(1-ethoxycycloheptyl)ethanamine
CID 106868865
1-(1-ethoxycyclopentyl)-2-(2-methoxy-5-methylphenyl)-N-methylethanamine
CID 116762040
2-(3-bromophenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine
CID 116765623
2-(5-chlorothiophen-2-yl)-1-(1-ethoxycyclohexyl)-N-methylethanamine
CID 116763846
2-(2,5-dimethylpyrazol-3-yl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine
CID 116765587
1-(1-ethoxycyclopentyl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 116761943
1-(1-ethoxycyclohexyl)-2-(4-fluoro-2-methylphenyl)-N-methylethanamine
CID 114348398
[2-(4-bromo-2-chlorophenyl)-1-(4-methoxyoxan-4-yl)ethyl]hydrazine
CID 105276609
1-(4-ethoxyoxan-4-yl)-N-methyl-2-(1,3-thiazol-2-yl)ethanamine
CID 116765590

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylphenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine?
The IUPAC name of 2-(2-chloro-4-methylphenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine (CID 106868855) is 2-(2-chloro-4-methylphenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine.
What is the SMILES notation for 2-(2-chloro-4-methylphenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine?
The canonical SMILES for 2-(2-chloro-4-methylphenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine is CCOC1(C(Cc2ccc(C)cc2Cl)NC)CCOCC1.
What is the InChIKey of 2-(2-chloro-4-methylphenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine?
The InChIKey is ZIRJMZOFWNRRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-4-21-17(7-9-20-10-8-17)16(19-3)12-14-6-5-13(2)11-15(14)18/h5-6,11,16,19H,4,7-10,12H2,1-3H3.
What are the key properties of 2-(2-chloro-4-methylphenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine?
2-(2-chloro-4-methylphenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine has a molecular weight of 311.85 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine is sourced from PubChem (CID 106868855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).