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

C14H14ClNO2S — CID 43217065

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine
SMILESClc1cc(CNCc2cccs2)cc2c1OCCO2
InChIInChI=1S/C14H14ClNO2S/c15-12-6-10(7-13-14(12)18-4-3-17-13)8-16-9-11-2-1-5-19-11/h1-2,5-7,16H,3-4,8-9H2
InChIKeyVVSOPODXJLSICS-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.46
Rot. Bonds4

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

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine (PubChem CID 43217065) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine
PubChem CID43217065
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine
SMILESClc1cc(CNCc2cccs2)cc2c1OCCO2
InChIInChI=1S/C14H14ClNO2S/c15-12-6-10(7-13-14(12)18-4-3-17-13)8-16-9-11-2-1-5-19-11/h1-2,5-7,16H,3-4,8-9H2
InChIKeyVVSOPODXJLSICS-UHFFFAOYSA-N
XLogP3.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43087581
(1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398932
1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60744423
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-fluorophenyl)methanamine
CID 43217071
N-[(3,5-dichlorophenyl)methyl]-1-thiophen-2-ylmethanamine
CID 54798944
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 78912538
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 61006582
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 78802193
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-thiophen-2-ylethanamine
CID 60657975
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111059321
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
CID 56813357

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine (CID 43217065) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine is Clc1cc(CNCc2cccs2)cc2c1OCCO2.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine?
The InChIKey is VVSOPODXJLSICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c15-12-6-10(7-13-14(12)18-4-3-17-13)8-16-9-11-2-1-5-19-11/h1-2,5-7,16H,3-4,8-9H2.
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine has a molecular weight of 295.79 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 43217065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).