(4S)-N,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine

C11H15NO — CID 134223005

IUPAC(4S)-N,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine
SMILESCN[C@@H]1COCc2cccc(C)c21
InChIInChI=1S/C11H15NO/c1-8-4-3-5-9-6-13-7-10(12-2)11(8)9/h3-5,10,12H,6-7H2,1-2H3/t10-/m1/s1
InChIKeyHUOCEQNZHFFOBI-SNVBAGLBSA-N
MW177.25 g/mol
LogP1.79
Rot. Bonds1

About (4S)-N,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine

(4S)-N,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 134223005) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is (4S)-N,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound Name(4S)-N,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine
PubChem CID134223005
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name(4S)-N,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine
SMILESCN[C@@H]1COCc2cccc(C)c21
InChIInChI=1S/C11H15NO/c1-8-4-3-5-9-6-13-7-10(12-2)11(8)9/h3-5,10,12H,6-7H2,1-2H3/t10-/m1/s1
InChIKeyHUOCEQNZHFFOBI-SNVBAGLBSA-N
XLogP1.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-N,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of (4S)-N,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine (CID 134223005) is (4S)-N,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for (4S)-N,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for (4S)-N,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine is CN[C@@H]1COCc2cccc(C)c21.
What is the InChIKey of (4S)-N,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is HUOCEQNZHFFOBI-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15NO/c1-8-4-3-5-9-6-13-7-10(12-2)11(8)9/h3-5,10,12H,6-7H2,1-2H3/t10-/m1/s1.
What are the key properties of (4S)-N,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine?
(4S)-N,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 177.25 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 134223005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).