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

C12H10ClNO2S — CID 66351906

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine
SMILESClc1cc(CNc2ccsc2)cc2c1OCO2
InChIInChI=1S/C12H10ClNO2S/c13-10-3-8(4-11-12(10)16-7-15-11)5-14-9-1-2-17-6-9/h1-4,6,14H,5,7H2
InChIKeyOEMLVONVMXULSK-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.74
Rot. Bonds3

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

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine (PubChem CID 66351906) has the molecular formula C12H10ClNO2S and a molecular weight of 267.74 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine
PubChem CID66351906
Molecular FormulaC12H10ClNO2S
Molecular Weight267.74 g/mol
Exact Mass267.01
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine
SMILESClc1cc(CNc2ccsc2)cc2c1OCO2
InChIInChI=1S/C12H10ClNO2S/c13-10-3-8(4-11-12(10)16-7-15-11)5-14-9-1-2-17-6-9/h1-4,6,14H,5,7H2
InChIKeyOEMLVONVMXULSK-UHFFFAOYSA-N
XLogP3.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline
CID 43721490
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61473177
2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol
CID 61236596
4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol
CID 64782974
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 107648733
4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 43168123
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43087581
2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264046
2-bromo-4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264393
N-[(3-chloro-4-methylphenyl)methyl]thiophen-3-amine
CID 106816916
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline
CID 43326536

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine (CID 66351906) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine is Clc1cc(CNc2ccsc2)cc2c1OCO2.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine?
The InChIKey is OEMLVONVMXULSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S/c13-10-3-8(4-11-12(10)16-7-15-11)5-14-9-1-2-17-6-9/h1-4,6,14H,5,7H2.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine has a molecular weight of 267.74 g/mol, XLogP of 3.74, 3 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]thiophen-3-amine is sourced from PubChem (CID 66351906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).