2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine

C14H22ClNO3 — CID 114242574

IUPAC2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine
SMILESCOc1ccc(CN(C)CCOCCCl)cc1OC
InChIInChI=1S/C14H22ClNO3/c1-16(7-9-19-8-6-15)11-12-4-5-13(17-2)14(10-12)18-3/h4-5,10H,6-9,11H2,1-3H3
InChIKeyJYFKELFQQKQOJL-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.39
Rot. Bonds9

About 2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine

2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine (PubChem CID 114242574) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine
PubChem CID114242574
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Name2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine
SMILESCOc1ccc(CN(C)CCOCCCl)cc1OC
InChIInChI=1S/C14H22ClNO3/c1-16(7-9-19-8-6-15)11-12-4-5-13(17-2)14(10-12)18-3/h4-5,10H,6-9,11H2,1-3H3
InChIKeyJYFKELFQQKQOJL-UHFFFAOYSA-N
XLogP2.39
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156
N'-[(3,4-dimethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 43373768
2-(2-chloroethoxy)-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 63666093
2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethanol;hydrochloride
CID 2963067
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-methylethanamine;hydrochloride
CID 3029793
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine
CID 115215695
4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]aniline
CID 10447541
3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine
CID 115215710
1-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea
CID 21140395
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methoxy-N-methylethanamine
CID 47014867
1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 55246405

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine?
The IUPAC name of 2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine (CID 114242574) is 2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine.
What is the SMILES notation for 2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine?
The canonical SMILES for 2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine is COc1ccc(CN(C)CCOCCCl)cc1OC.
What is the InChIKey of 2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine?
The InChIKey is JYFKELFQQKQOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3/c1-16(7-9-19-8-6-15)11-12-4-5-13(17-2)14(10-12)18-3/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine?
2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine has a molecular weight of 287.79 g/mol, XLogP of 2.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine is sourced from PubChem (CID 114242574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).