2-(3-chloro-4-pyridinyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine

C17H19ClN2O — CID 105157305

IUPAC2-(3-chloro-4-pyridinyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
SMILESCNC(Cc1ccncc1Cl)C1OCCc2ccccc21
InChIInChI=1S/C17H19ClN2O/c1-19-16(10-13-6-8-20-11-15(13)18)17-14-5-3-2-4-12(14)7-9-21-17/h2-6,8,11,16-17,19H,7,9-10H2,1H3
InChIKeyIILYIFIMXYXJBQ-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.18
Rot. Bonds4

About 2-(3-chloro-4-pyridinyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine

2-(3-chloro-4-pyridinyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine (PubChem CID 105157305) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 2-(3-chloro-4-pyridinyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-pyridinyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
PubChem CID105157305
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name2-(3-chloro-4-pyridinyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
SMILESCNC(Cc1ccncc1Cl)C1OCCc2ccccc21
InChIInChI=1S/C17H19ClN2O/c1-19-16(10-13-6-8-20-11-15(13)18)17-14-5-3-2-4-12(14)7-9-21-17/h2-6,8,11,16-17,19H,7,9-10H2,1H3
InChIKeyIILYIFIMXYXJBQ-UHFFFAOYSA-N
XLogP3.18
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine
CID 105162904
1-(6-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine
CID 112655545
[1-(3,4-dihydro-1H-isochromen-1-yl)-2-(2-fluorophenyl)ethyl]hydrazine
CID 105284785
2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol
CID 105086757
[2-(3-chloro-4-pyridinyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethyl]hydrazine
CID 105314735
2-(3-chloro-4-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)-N-methylethanamine
CID 79658432
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-phenylmethanamine
CID 105083589
1-(3,4-dihydro-1H-isochromen-1-yl)-N,2-dimethylbutan-1-amine
CID 105170411
1-(3-chloro-4-pyridinyl)-3-(1,3-dioxolan-2-yl)-N-ethylpropan-2-amine
CID 103546851
1-(3-chloro-4-pyridinyl)-3-cyclopentyl-N-methylpropan-2-amine
CID 112655636
[1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylpentyl]hydrazine
CID 105294298
2-(3-chloro-4-pyridinyl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine
CID 115984863

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-pyridinyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine?
The IUPAC name of 2-(3-chloro-4-pyridinyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine (CID 105157305) is 2-(3-chloro-4-pyridinyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine.
What is the SMILES notation for 2-(3-chloro-4-pyridinyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine?
The canonical SMILES for 2-(3-chloro-4-pyridinyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine is CNC(Cc1ccncc1Cl)C1OCCc2ccccc21.
What is the InChIKey of 2-(3-chloro-4-pyridinyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine?
The InChIKey is IILYIFIMXYXJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-19-16(10-13-6-8-20-11-15(13)18)17-14-5-3-2-4-12(14)7-9-21-17/h2-6,8,11,16-17,19H,7,9-10H2,1H3.
What are the key properties of 2-(3-chloro-4-pyridinyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine?
2-(3-chloro-4-pyridinyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine has a molecular weight of 302.81 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-pyridinyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine is sourced from PubChem (CID 105157305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).