2-[3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylethanamine

C18H20ClNO — CID 52944332

IUPAC2-[3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylethanamine
SMILESCNCCC1OC(c2ccc(Cl)cc2)Cc2ccccc21
InChIInChI=1S/C18H20ClNO/c1-20-11-10-17-16-5-3-2-4-14(16)12-18(21-17)13-6-8-15(19)9-7-13/h2-9,17-18,20H,10-12H2,1H3
InChIKeyXIDONAJYIQWYMK-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.30
Rot. Bonds4

About 2-[3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylethanamine

2-[3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylethanamine (PubChem CID 52944332) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylethanamine
PubChem CID52944332
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name2-[3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylethanamine
SMILESCNCCC1OC(c2ccc(Cl)cc2)Cc2ccccc21
InChIInChI=1S/C18H20ClNO/c1-20-11-10-17-16-5-3-2-4-14(16)12-18(21-17)13-6-8-15(19)9-7-13/h2-9,17-18,20H,10-12H2,1H3
InChIKeyXIDONAJYIQWYMK-UHFFFAOYSA-N
XLogP4.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Cloperastine
CID 2805
Levocloperastine
CID 688420
(1S,5R)-3-(4-chlorophenyl)-3-[(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
CID 76327883
4-[Bis(4-chlorophenyl)methoxy]-1-methylpiperidine
CID 24874575
(1S,5R)-3-[(4-chlorophenyl)methoxy]-3-phenyl-8-azabicyclo[3.2.1]octane
CID 24770593
4-[Bis(4-chlorophenyl)methoxy]-1-butylpiperidine
CID 44404584
4-[(4-Chlorophenyl)(phenyl)methoxy]-1-methylpiperidine
CID 44404634
3-[(4-Chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
CID 45265310
3-[Bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
CID 45265427
2-[3-(4-chlorophenyl)-1,4-dihydroisochromen-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 49799331
2-[3-(4-chlorophenyl)-6,7-dimethyl-1,4-dihydroisochromen-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 49799536
(1S,5R)-3-(4-chlorophenyl)-3-phenylmethoxy-8-azabicyclo[3.2.1]octane
CID 76316945

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylethanamine?
The IUPAC name of 2-[3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylethanamine (CID 52944332) is 2-[3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylethanamine is CNCCC1OC(c2ccc(Cl)cc2)Cc2ccccc21.
What is the InChIKey of 2-[3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylethanamine?
The InChIKey is XIDONAJYIQWYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-20-11-10-17-16-5-3-2-4-14(16)12-18(21-17)13-6-8-15(19)9-7-13/h2-9,17-18,20H,10-12H2,1H3.
What are the key properties of 2-[3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylethanamine?
2-[3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylethanamine has a molecular weight of 301.82 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylethanamine is sourced from PubChem (CID 52944332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).