1-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)ethanamine

C11H14ClNO — CID 134210904

IUPAC1-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)ethanamine
SMILESCC(N)C1OCCc2ccc(Cl)cc21
InChIInChI=1S/C11H14ClNO/c1-7(13)11-10-6-9(12)3-2-8(10)4-5-14-11/h2-3,6-7,11H,4-5,13H2,1H3
InChIKeyFCFGTVAMYOCMFL-UHFFFAOYSA-N
MW211.69 g/mol
LogP2.30
Rot. Bonds1

About 1-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)ethanamine

1-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)ethanamine (PubChem CID 134210904) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 1-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)ethanamine.

Molecular Properties

Compound Name1-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)ethanamine
PubChem CID134210904
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name1-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)ethanamine
SMILESCC(N)C1OCCc2ccc(Cl)cc21
InChIInChI=1S/C11H14ClNO/c1-7(13)11-10-6-9(12)3-2-8(10)4-5-14-11/h2-3,6-7,11H,4-5,13H2,1H3
InChIKeyFCFGTVAMYOCMFL-UHFFFAOYSA-N
XLogP2.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)ethanamine?
The IUPAC name of 1-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)ethanamine (CID 134210904) is 1-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)ethanamine.
What is the SMILES notation for 1-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)ethanamine?
The canonical SMILES for 1-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)ethanamine is CC(N)C1OCCc2ccc(Cl)cc21.
What is the InChIKey of 1-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)ethanamine?
The InChIKey is FCFGTVAMYOCMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-7(13)11-10-6-9(12)3-2-8(10)4-5-14-11/h2-3,6-7,11H,4-5,13H2,1H3.
What are the key properties of 1-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)ethanamine?
1-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)ethanamine has a molecular weight of 211.69 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)ethanamine is sourced from PubChem (CID 134210904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).