(1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine

C15H16ClNO2S — CID 81398932

IUPAC(1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine
SMILESC[C@@H](NCc1cc(Cl)c2c(c1)OCCO2)c1cccs1
InChIInChI=1S/C15H16ClNO2S/c1-10(14-3-2-6-20-14)17-9-11-7-12(16)15-13(8-11)18-4-5-19-15/h2-3,6-8,10,17H,4-5,9H2,1H3/t10-/m1/s1
InChIKeyAYJXZLAVQFPRFT-SNVBAGLBSA-N
MW309.82 g/mol
LogP4.02
Rot. Bonds4

About (1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine

(1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine (PubChem CID 81398932) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is (1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine
PubChem CID81398932
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name(1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine
SMILESC[C@@H](NCc1cc(Cl)c2c(c1)OCCO2)c1cccs1
InChIInChI=1S/C15H16ClNO2S/c1-10(14-3-2-6-20-14)17-9-11-7-12(16)15-13(8-11)18-4-5-19-15/h2-3,6-8,10,17H,4-5,9H2,1H3/t10-/m1/s1
InChIKeyAYJXZLAVQFPRFT-SNVBAGLBSA-N
XLogP4.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine with MolForge

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Related Compounds

(1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
CID 81395702
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43217065
(1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 28683372
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-thiophen-2-ylethanamine
CID 81398895
(2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol
CID 79254272
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine
CID 75471357
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 78997976
(1S)-N-[(3,5-dimethylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398150
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43402374
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81402685
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine
CID 81405385

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of (1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine (CID 81398932) is (1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for (1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for (1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine is C[C@@H](NCc1cc(Cl)c2c(c1)OCCO2)c1cccs1.
What is the InChIKey of (1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine?
The InChIKey is AYJXZLAVQFPRFT-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-10(14-3-2-6-20-14)17-9-11-7-12(16)15-13(8-11)18-4-5-19-15/h2-3,6-8,10,17H,4-5,9H2,1H3/t10-/m1/s1.
What are the key properties of (1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine?
(1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine has a molecular weight of 309.82 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 81398932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).