(3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline

C11H15NO — CID 100971194

IUPAC(3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCOC[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C11H15NO/c1-13-8-11-6-9-4-2-3-5-10(9)7-12-11/h2-5,11-12H,6-8H2,1H3/t11-/m0/s1
InChIKeyIDSUOIGUQHWCCU-NSHDSACASA-N
MW177.25 g/mol
LogP1.35
Rot. Bonds2

About (3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline

(3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 100971194) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is (3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID100971194
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name(3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCOC[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C11H15NO/c1-13-8-11-6-9-4-2-3-5-10(9)7-12-11/h2-5,11-12H,6-8H2,1H3/t11-/m0/s1
InChIKeyIDSUOIGUQHWCCU-NSHDSACASA-N
XLogP1.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline (CID 100971194) is (3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline is COC[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is IDSUOIGUQHWCCU-NSHDSACASA-N. The full InChI is InChI=1S/C11H15NO/c1-13-8-11-6-9-4-2-3-5-10(9)7-12-11/h2-5,11-12H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline?
(3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 177.25 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 100971194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).