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

C16H16ClNO2 — CID 125479896

IUPACN-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESClc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
InChIInChI=1S/C16H16ClNO2/c17-13-6-7-15-16(8-13)20-14(11-19-15)10-18-9-12-4-2-1-3-5-12/h1-8,14,18H,9-11H2/t14-/m0/s1
InChIKeyMUEOXIATZVKDTC-AWEZNQCLSA-N
MW289.76 g/mol
LogP3.27
Rot. Bonds4

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

N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (PubChem CID 125479896) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
PubChem CID125479896
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC NameN-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESClc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
InChIInChI=1S/C16H16ClNO2/c17-13-6-7-15-16(8-13)20-14(11-19-15)10-18-9-12-4-2-1-3-5-12/h1-8,14,18H,9-11H2/t14-/m0/s1
InChIKeyMUEOXIATZVKDTC-AWEZNQCLSA-N
XLogP3.27
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 10731859
N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115761415
N-[(3,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 43182098
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-[(4-methylphenyl)methyl]methanamine
CID 43182095
N-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 83232405
3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 90273101
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-chlorophenyl)methyl]methanamine
CID 66391607
[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane
CID 159919789
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol
CID 43182111
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile
CID 43182118
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 32555469

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The IUPAC name of N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (CID 125479896) is N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.
What is the SMILES notation for N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The canonical SMILES for N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is Clc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2.
What is the InChIKey of N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The InChIKey is MUEOXIATZVKDTC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16ClNO2/c17-13-6-7-15-16(8-13)20-14(11-19-15)10-18-9-12-4-2-1-3-5-12/h1-8,14,18H,9-11H2/t14-/m0/s1.
What are the key properties of N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine has a molecular weight of 289.76 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is sourced from PubChem (CID 125479896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).