(1S,3R)-5-bromo-1-methyl-3-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline

C18H20BrNO — CID 155415175

IUPAC(1S,3R)-5-bromo-1-methyl-3-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESC[C@@H]1N[C@@H](COCc2ccccc2)Cc2c(Br)cccc21
InChIInChI=1S/C18H20BrNO/c1-13-16-8-5-9-18(19)17(16)10-15(20-13)12-21-11-14-6-3-2-4-7-14/h2-9,13,15,20H,10-12H2,1H3/t13-,15+/m0/s1
InChIKeyDEHOOHQOZRCAAL-DZGCQCFKSA-N
MW346.27 g/mol
LogP4.24
Rot. Bonds4

About (1S,3R)-5-bromo-1-methyl-3-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline

(1S,3R)-5-bromo-1-methyl-3-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 155415175) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is (1S,3R)-5-bromo-1-methyl-3-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1S,3R)-5-bromo-1-methyl-3-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID155415175
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name(1S,3R)-5-bromo-1-methyl-3-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESC[C@@H]1N[C@@H](COCc2ccccc2)Cc2c(Br)cccc21
InChIInChI=1S/C18H20BrNO/c1-13-16-8-5-9-18(19)17(16)10-15(20-13)12-21-11-14-6-3-2-4-7-14/h2-9,13,15,20H,10-12H2,1H3/t13-,15+/m0/s1
InChIKeyDEHOOHQOZRCAAL-DZGCQCFKSA-N
XLogP4.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-5-bromo-1-methyl-3-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1S,3R)-5-bromo-1-methyl-3-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline (CID 155415175) is (1S,3R)-5-bromo-1-methyl-3-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1S,3R)-5-bromo-1-methyl-3-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1S,3R)-5-bromo-1-methyl-3-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline is C[C@@H]1N[C@@H](COCc2ccccc2)Cc2c(Br)cccc21.
What is the InChIKey of (1S,3R)-5-bromo-1-methyl-3-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is DEHOOHQOZRCAAL-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-13-16-8-5-9-18(19)17(16)10-15(20-13)12-21-11-14-6-3-2-4-7-14/h2-9,13,15,20H,10-12H2,1H3/t13-,15+/m0/s1.
What are the key properties of (1S,3R)-5-bromo-1-methyl-3-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline?
(1S,3R)-5-bromo-1-methyl-3-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 346.27 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-5-bromo-1-methyl-3-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 155415175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).