(1-ethyl-3,4-dihydroisochromen-1-yl)methanamine;hydrochloride

C12H18ClNO — CID 119031548

IUPAC(1-ethyl-3,4-dihydroisochromen-1-yl)methanamine;hydrochloride
SMILESCCC1(CN)OCCc2ccccc21.Cl
InChIInChI=1S/C12H17NO.ClH/c1-2-12(9-13)11-6-4-3-5-10(11)7-8-14-12;/h3-6H,2,7-9,13H2,1H3;1H
InChIKeyJOODHSIPRYLIFD-UHFFFAOYSA-N
MW227.73 g/mol
LogP2.25
Rot. Bonds2

About (1-ethyl-3,4-dihydroisochromen-1-yl)methanamine;hydrochloride

(1-ethyl-3,4-dihydroisochromen-1-yl)methanamine;hydrochloride (PubChem CID 119031548) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is (1-ethyl-3,4-dihydroisochromen-1-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(1-ethyl-3,4-dihydroisochromen-1-yl)methanamine;hydrochloride
PubChem CID119031548
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name(1-ethyl-3,4-dihydroisochromen-1-yl)methanamine;hydrochloride
SMILESCCC1(CN)OCCc2ccccc21.Cl
InChIInChI=1S/C12H17NO.ClH/c1-2-12(9-13)11-6-4-3-5-10(11)7-8-14-12;/h3-6H,2,7-9,13H2,1H3;1H
InChIKeyJOODHSIPRYLIFD-UHFFFAOYSA-N
XLogP2.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3,4-dihydroisochromen-1-yl)methanamine;hydrochloride?
The IUPAC name of (1-ethyl-3,4-dihydroisochromen-1-yl)methanamine;hydrochloride (CID 119031548) is (1-ethyl-3,4-dihydroisochromen-1-yl)methanamine;hydrochloride.
What is the SMILES notation for (1-ethyl-3,4-dihydroisochromen-1-yl)methanamine;hydrochloride?
The canonical SMILES for (1-ethyl-3,4-dihydroisochromen-1-yl)methanamine;hydrochloride is CCC1(CN)OCCc2ccccc21.Cl.
What is the InChIKey of (1-ethyl-3,4-dihydroisochromen-1-yl)methanamine;hydrochloride?
The InChIKey is JOODHSIPRYLIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.ClH/c1-2-12(9-13)11-6-4-3-5-10(11)7-8-14-12;/h3-6H,2,7-9,13H2,1H3;1H.
What are the key properties of (1-ethyl-3,4-dihydroisochromen-1-yl)methanamine;hydrochloride?
(1-ethyl-3,4-dihydroisochromen-1-yl)methanamine;hydrochloride has a molecular weight of 227.73 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3,4-dihydroisochromen-1-yl)methanamine;hydrochloride is sourced from PubChem (CID 119031548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).