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

C13H12ClNO2S — CID 43087581

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine
SMILESClc1cc(CNCc2cccs2)cc2c1OCO2
InChIInChI=1S/C13H12ClNO2S/c14-11-4-9(5-12-13(11)17-8-16-12)6-15-7-10-2-1-3-18-10/h1-5,15H,6-8H2
InChIKeyUMUUZMKYNUIOJS-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.42
Rot. Bonds4

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

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine (PubChem CID 43087581) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine
PubChem CID43087581
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine
SMILESClc1cc(CNCc2cccs2)cc2c1OCO2
InChIInChI=1S/C13H12ClNO2S/c14-11-4-9(5-12-13(11)17-8-16-12)6-15-7-10-2-1-3-18-10/h1-5,15H,6-8H2
InChIKeyUMUUZMKYNUIOJS-UHFFFAOYSA-N
XLogP3.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43217065
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077
N-[(3,5-dichlorophenyl)methyl]-1-thiophen-2-ylmethanamine
CID 54798944
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
CID 92563822
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine
CID 66351906
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine
CID 82731707
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 61350794
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 107648733
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
CID 78911417
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine
CID 83009468
(1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398932

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine (CID 43087581) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine is Clc1cc(CNCc2cccs2)cc2c1OCO2.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine?
The InChIKey is UMUUZMKYNUIOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c14-11-4-9(5-12-13(11)17-8-16-12)6-15-7-10-2-1-3-18-10/h1-5,15H,6-8H2.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine has a molecular weight of 281.76 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 43087581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).