(3S,4S)-3-ethyl-5-methyl-3,4-dihydro-1H-isochromen-4-amine

C12H17NO — CID 134223105

IUPAC(3S,4S)-3-ethyl-5-methyl-3,4-dihydro-1H-isochromen-4-amine
SMILESCC[C@@H]1OCc2cccc(C)c2[C@@H]1N
InChIInChI=1S/C12H17NO/c1-3-10-12(13)11-8(2)5-4-6-9(11)7-14-10/h4-6,10,12H,3,7,13H2,1-2H3/t10-,12+/m0/s1
InChIKeyLUZHGZJQQJVIPY-CMPLNLGQSA-N
MW191.27 g/mol
LogP2.30
Rot. Bonds1

About (3S,4S)-3-ethyl-5-methyl-3,4-dihydro-1H-isochromen-4-amine

(3S,4S)-3-ethyl-5-methyl-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 134223105) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (3S,4S)-3-ethyl-5-methyl-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-ethyl-5-methyl-3,4-dihydro-1H-isochromen-4-amine
PubChem CID134223105
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(3S,4S)-3-ethyl-5-methyl-3,4-dihydro-1H-isochromen-4-amine
SMILESCC[C@@H]1OCc2cccc(C)c2[C@@H]1N
InChIInChI=1S/C12H17NO/c1-3-10-12(13)11-8(2)5-4-6-9(11)7-14-10/h4-6,10,12H,3,7,13H2,1-2H3/t10-,12+/m0/s1
InChIKeyLUZHGZJQQJVIPY-CMPLNLGQSA-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 ≤ 500191.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-ethyl-5-methyl-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of (3S,4S)-3-ethyl-5-methyl-3,4-dihydro-1H-isochromen-4-amine (CID 134223105) is (3S,4S)-3-ethyl-5-methyl-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for (3S,4S)-3-ethyl-5-methyl-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for (3S,4S)-3-ethyl-5-methyl-3,4-dihydro-1H-isochromen-4-amine is CC[C@@H]1OCc2cccc(C)c2[C@@H]1N.
What is the InChIKey of (3S,4S)-3-ethyl-5-methyl-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is LUZHGZJQQJVIPY-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-10-12(13)11-8(2)5-4-6-9(11)7-14-10/h4-6,10,12H,3,7,13H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of (3S,4S)-3-ethyl-5-methyl-3,4-dihydro-1H-isochromen-4-amine?
(3S,4S)-3-ethyl-5-methyl-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 191.27 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 (3S,4S)-3-ethyl-5-methyl-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 134223105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).