3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine

C13H19NO2 — CID 68972528

IUPAC3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine
SMILESCOc1cc2c(cc1OC)[C@@H](CCCN)C2
InChIInChI=1S/C13H19NO2/c1-15-12-7-10-6-9(4-3-5-14)11(10)8-13(12)16-2/h7-9H,3-6,14H2,1-2H3/t9-/m0/s1
InChIKeyUGHWXTYBNKTQSQ-VIFPVBQESA-N
MW221.30 g/mol
LogP2.08
Rot. Bonds5

About 3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine

3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine (PubChem CID 68972528) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine.

Molecular Properties

Compound Name3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine
PubChem CID68972528
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine
SMILESCOc1cc2c(cc1OC)[C@@H](CCCN)C2
InChIInChI=1S/C13H19NO2/c1-15-12-7-10-6-9(4-3-5-14)11(10)8-13(12)16-2/h7-9H,3-6,14H2,1-2H3/t9-/m0/s1
InChIKeyUGHWXTYBNKTQSQ-VIFPVBQESA-N
XLogP2.08
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine?
The IUPAC name of 3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine (CID 68972528) is 3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine.
What is the SMILES notation for 3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine?
The canonical SMILES for 3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine is COc1cc2c(cc1OC)[C@@H](CCCN)C2.
What is the InChIKey of 3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine?
The InChIKey is UGHWXTYBNKTQSQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19NO2/c1-15-12-7-10-6-9(4-3-5-14)11(10)8-13(12)16-2/h7-9H,3-6,14H2,1-2H3/t9-/m0/s1.
What are the key properties of 3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine?
3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine has a molecular weight of 221.30 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine is sourced from PubChem (CID 68972528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).