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

C12H17NO — CID 119031549

IUPAC(1-ethyl-3,4-dihydroisochromen-1-yl)methanamine
SMILESCCC1(CN)OCCc2ccccc21
InChIInChI=1S/C12H17NO/c1-2-12(9-13)11-6-4-3-5-10(11)7-8-14-12/h3-6H,2,7-9,13H2,1H3
InChIKeyRBFODLJQOZFKJW-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.82
Rot. Bonds2

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

(1-ethyl-3,4-dihydroisochromen-1-yl)methanamine (PubChem CID 119031549) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (1-ethyl-3,4-dihydroisochromen-1-yl)methanamine.

Molecular Properties

Compound Name(1-ethyl-3,4-dihydroisochromen-1-yl)methanamine
PubChem CID119031549
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(1-ethyl-3,4-dihydroisochromen-1-yl)methanamine
SMILESCCC1(CN)OCCc2ccccc21
InChIInChI=1S/C12H17NO/c1-2-12(9-13)11-6-4-3-5-10(11)7-8-14-12/h3-6H,2,7-9,13H2,1H3
InChIKeyRBFODLJQOZFKJW-UHFFFAOYSA-N
XLogP1.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.82
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?
The IUPAC name of (1-ethyl-3,4-dihydroisochromen-1-yl)methanamine (CID 119031549) is (1-ethyl-3,4-dihydroisochromen-1-yl)methanamine.
What is the SMILES notation for (1-ethyl-3,4-dihydroisochromen-1-yl)methanamine?
The canonical SMILES for (1-ethyl-3,4-dihydroisochromen-1-yl)methanamine is CCC1(CN)OCCc2ccccc21.
What is the InChIKey of (1-ethyl-3,4-dihydroisochromen-1-yl)methanamine?
The InChIKey is RBFODLJQOZFKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-12(9-13)11-6-4-3-5-10(11)7-8-14-12/h3-6H,2,7-9,13H2,1H3.
What are the key properties of (1-ethyl-3,4-dihydroisochromen-1-yl)methanamine?
(1-ethyl-3,4-dihydroisochromen-1-yl)methanamine has a molecular weight of 191.27 g/mol, XLogP of 1.82, 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 is sourced from PubChem (CID 119031549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).