(1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine

C18H19F2NO3 — CID 41117256

IUPAC(1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
SMILESCOc1cc(CN[C@H](C)c2ccc(F)c(F)c2)cc2c1OCCO2
InChIInChI=1S/C18H19F2NO3/c1-11(13-3-4-14(19)15(20)9-13)21-10-12-7-16(22-2)18-17(8-12)23-5-6-24-18/h3-4,7-9,11,21H,5-6,10H2,1-2H3/t11-/m1/s1
InChIKeyISRAXUASEPJOSN-LLVKDONJSA-N
MW335.35 g/mol
LogP3.60
Rot. Bonds5

About (1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine

(1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine (PubChem CID 41117256) has the molecular formula C18H19F2NO3 and a molecular weight of 335.35 g/mol. Its IUPAC name is (1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
PubChem CID41117256
Molecular FormulaC18H19F2NO3
Molecular Weight335.35 g/mol
Exact Mass335.13
IUPAC Name(1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
SMILESCOc1cc(CN[C@H](C)c2ccc(F)c(F)c2)cc2c1OCCO2
InChIInChI=1S/C18H19F2NO3/c1-11(13-3-4-14(19)15(20)9-13)21-10-12-7-16(22-2)18-17(8-12)23-5-6-24-18/h3-4,7-9,11,21H,5-6,10H2,1-2H3/t11-/m1/s1
InChIKeyISRAXUASEPJOSN-LLVKDONJSA-N
XLogP3.60
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine with MolForge

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

Launch Full Analysis

Related Compounds

(1R)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
CID 95586358
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-2-amine
CID 60657642
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-3-ylethanamine
CID 62841336
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine
CID 115623172
1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60615872
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-naphthalen-1-ylethanamine
CID 60590247
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methoxyphenyl)ethanamine
CID 82878666
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63598633
4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline
CID 60792939
(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 94600233
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 106415510
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(4-methoxyphenyl)methanamine
CID 30610505

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine?
The IUPAC name of (1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine (CID 41117256) is (1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine?
The canonical SMILES for (1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine is COc1cc(CN[C@H](C)c2ccc(F)c(F)c2)cc2c1OCCO2.
What is the InChIKey of (1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine?
The InChIKey is ISRAXUASEPJOSN-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19F2NO3/c1-11(13-3-4-14(19)15(20)9-13)21-10-12-7-16(22-2)18-17(8-12)23-5-6-24-18/h3-4,7-9,11,21H,5-6,10H2,1-2H3/t11-/m1/s1.
What are the key properties of (1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine?
(1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine has a molecular weight of 335.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine is sourced from PubChem (CID 41117256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).