2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine

C15H22ClNO2 — CID 114242586

IUPAC2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine
SMILESCN(CCOCCCl)CC1OCCc2ccccc21
InChIInChI=1S/C15H22ClNO2/c1-17(8-11-18-10-7-16)12-15-14-5-3-2-4-13(14)6-9-19-15/h2-5,15H,6-12H2,1H3
InChIKeyGYHSIWDLKVFBGZ-UHFFFAOYSA-N
MW283.80 g/mol
LogP2.49
Rot. Bonds7

About 2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine

2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine (PubChem CID 114242586) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is 2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine
PubChem CID114242586
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine
SMILESCN(CCOCCCl)CC1OCCc2ccccc21
InChIInChI=1S/C15H22ClNO2/c1-17(8-11-18-10-7-16)12-15-14-5-3-2-4-13(14)6-9-19-15/h2-5,15H,6-12H2,1H3
InChIKeyGYHSIWDLKVFBGZ-UHFFFAOYSA-N
XLogP2.49
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-methylethanamine
CID 114242583
methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate
CID 62737324
N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79652460
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-1-piperidin-3-ylmethanamine
CID 103815781
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
3-(3,4-dihydro-1H-isochromen-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093089
1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one
CID 114984029
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
(3S)-3-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-methylamino]-1-propan-2-ylpyrrolidin-2-one
CID 99107172
1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol
CID 114983995
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide
CID 95292524

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine?
The IUPAC name of 2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine (CID 114242586) is 2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine.
What is the SMILES notation for 2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine?
The canonical SMILES for 2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine is CN(CCOCCCl)CC1OCCc2ccccc21.
What is the InChIKey of 2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine?
The InChIKey is GYHSIWDLKVFBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-17(8-11-18-10-7-16)12-15-14-5-3-2-4-13(14)6-9-19-15/h2-5,15H,6-12H2,1H3.
What are the key properties of 2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine?
2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine has a molecular weight of 283.80 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methylethanamine is sourced from PubChem (CID 114242586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).