[(3S)-5-(2-methoxyphenyl)-3-methyl-2H-1,4-benzodioxin-3-yl]methanamine

C17H19NO3 — CID 12002455

IUPAC[(3S)-5-(2-methoxyphenyl)-3-methyl-2H-1,4-benzodioxin-3-yl]methanamine
SMILESCOc1ccccc1-c1cccc2c1O[C@@](C)(CN)CO2
InChIInChI=1S/C17H19NO3/c1-17(10-18)11-20-15-9-5-7-13(16(15)21-17)12-6-3-4-8-14(12)19-2/h3-9H,10-11,18H2,1-2H3/t17-/m0/s1
InChIKeyDPWIRXMVJVGNJN-KRWDZBQOSA-N
MW285.34 g/mol
LogP2.85
Rot. Bonds3

About [(3S)-5-(2-methoxyphenyl)-3-methyl-2H-1,4-benzodioxin-3-yl]methanamine

[(3S)-5-(2-methoxyphenyl)-3-methyl-2H-1,4-benzodioxin-3-yl]methanamine (PubChem CID 12002455) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is [(3S)-5-(2-methoxyphenyl)-3-methyl-2H-1,4-benzodioxin-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-5-(2-methoxyphenyl)-3-methyl-2H-1,4-benzodioxin-3-yl]methanamine
PubChem CID12002455
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name[(3S)-5-(2-methoxyphenyl)-3-methyl-2H-1,4-benzodioxin-3-yl]methanamine
SMILESCOc1ccccc1-c1cccc2c1O[C@@](C)(CN)CO2
InChIInChI=1S/C17H19NO3/c1-17(10-18)11-20-15-9-5-7-13(16(15)21-17)12-6-3-4-8-14(12)19-2/h3-9H,10-11,18H2,1-2H3/t17-/m0/s1
InChIKeyDPWIRXMVJVGNJN-KRWDZBQOSA-N
XLogP2.85
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-5-(2-methoxyphenyl)-3-methyl-2H-1,4-benzodioxin-3-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-(2-methoxyphenyl)-3-methyl-2H-1,4-benzodioxin-3-yl]methanamine?
The IUPAC name of [(3S)-5-(2-methoxyphenyl)-3-methyl-2H-1,4-benzodioxin-3-yl]methanamine (CID 12002455) is [(3S)-5-(2-methoxyphenyl)-3-methyl-2H-1,4-benzodioxin-3-yl]methanamine.
What is the SMILES notation for [(3S)-5-(2-methoxyphenyl)-3-methyl-2H-1,4-benzodioxin-3-yl]methanamine?
The canonical SMILES for [(3S)-5-(2-methoxyphenyl)-3-methyl-2H-1,4-benzodioxin-3-yl]methanamine is COc1ccccc1-c1cccc2c1O[C@@](C)(CN)CO2.
What is the InChIKey of [(3S)-5-(2-methoxyphenyl)-3-methyl-2H-1,4-benzodioxin-3-yl]methanamine?
The InChIKey is DPWIRXMVJVGNJN-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19NO3/c1-17(10-18)11-20-15-9-5-7-13(16(15)21-17)12-6-3-4-8-14(12)19-2/h3-9H,10-11,18H2,1-2H3/t17-/m0/s1.
What are the key properties of [(3S)-5-(2-methoxyphenyl)-3-methyl-2H-1,4-benzodioxin-3-yl]methanamine?
[(3S)-5-(2-methoxyphenyl)-3-methyl-2H-1,4-benzodioxin-3-yl]methanamine has a molecular weight of 285.34 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-(2-methoxyphenyl)-3-methyl-2H-1,4-benzodioxin-3-yl]methanamine is sourced from PubChem (CID 12002455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).