(1S,2R)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

C21H27NO4 — CID 62706576

IUPAC(1S,2R)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCN[C@@H]1c2cc(OC)c(OC)cc2CC[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H27NO4/c1-22-21-15(13-7-9-17(23-2)18(10-13)24-3)8-6-14-11-19(25-4)20(26-5)12-16(14)21/h7,9-12,15,21-22H,6,8H2,1-5H3/t15-,21+/m1/s1
InChIKeyCKCXZCRSAZAETE-VFNWGFHPSA-N
MW357.45 g/mol
LogP3.71
Rot. Bonds6

About (1S,2R)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

(1S,2R)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 62706576) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (1S,2R)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S,2R)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID62706576
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(1S,2R)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCN[C@@H]1c2cc(OC)c(OC)cc2CC[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H27NO4/c1-22-21-15(13-7-9-17(23-2)18(10-13)24-3)8-6-14-11-19(25-4)20(26-5)12-16(14)21/h7,9-12,15,21-22H,6,8H2,1-5H3/t15-,21+/m1/s1
InChIKeyCKCXZCRSAZAETE-VFNWGFHPSA-N
XLogP3.71
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S,2R)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (CID 62706576) is (1S,2R)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S,2R)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S,2R)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is CN[C@@H]1c2cc(OC)c(OC)cc2CC[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of (1S,2R)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is CKCXZCRSAZAETE-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H27NO4/c1-22-21-15(13-7-9-17(23-2)18(10-13)24-3)8-6-14-11-19(25-4)20(26-5)12-16(14)21/h7,9-12,15,21-22H,6,8H2,1-5H3/t15-,21+/m1/s1.
What are the key properties of (1S,2R)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S,2R)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 357.45 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 62706576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).