N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

C17H19NO3 — CID 10731859

IUPACN-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESCOc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
InChIInChI=1S/C17H19NO3/c1-19-14-7-8-16-17(9-14)21-15(12-20-16)11-18-10-13-5-3-2-4-6-13/h2-9,15,18H,10-12H2,1H3/t15-/m0/s1
InChIKeyIDTGIWZQFNSXNE-HNNXBMFYSA-N
MW285.34 g/mol
LogP2.62
Rot. Bonds5

About N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (PubChem CID 10731859) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
PubChem CID10731859
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC NameN-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESCOc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
InChIInChI=1S/C17H19NO3/c1-19-14-7-8-16-17(9-14)21-15(12-20-16)11-18-10-13-5-3-2-4-6-13/h2-9,15,18H,10-12H2,1H3/t15-/m0/s1
InChIKeyIDTGIWZQFNSXNE-HNNXBMFYSA-N
XLogP2.62
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]hydroxylamine
CID 88501320
N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 125479896
3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 10658909
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095
1-(oxan-4-yl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanamine
CID 139348013
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 32555469
2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile
CID 18177409
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
CID 867998
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride
CID 53351720
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8749780
N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-piperidin-3-ylmethanamine
CID 139347976
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile
CID 43182118

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The IUPAC name of N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (CID 10731859) is N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.
What is the SMILES notation for N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The canonical SMILES for N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is COc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2.
What is the InChIKey of N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The InChIKey is IDTGIWZQFNSXNE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-19-14-7-8-16-17(9-14)21-15(12-20-16)11-18-10-13-5-3-2-4-6-13/h2-9,15,18H,10-12H2,1H3/t15-/m0/s1.
What are the key properties of N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine has a molecular weight of 285.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is sourced from PubChem (CID 10731859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).