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

C15H16ClNO2S — CID 61473177

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine
SMILESCC(Cc1ccsc1)NCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H16ClNO2S/c1-10(4-11-2-3-20-8-11)17-7-12-5-13(16)15-14(6-12)18-9-19-15/h2-3,5-6,8,10,17H,4,7,9H2,1H3
InChIKeyOJQBSZVJRRMOJZ-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.85
Rot. Bonds5

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

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine (PubChem CID 61473177) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine
PubChem CID61473177
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine
SMILESCC(Cc1ccsc1)NCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H16ClNO2S/c1-10(4-11-2-3-20-8-11)17-7-12-5-13(16)15-14(6-12)18-9-19-15/h2-3,5-6,8,10,17H,4,7,9H2,1H3
InChIKeyOJQBSZVJRRMOJZ-UHFFFAOYSA-N
XLogP3.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine
CID 61473215
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine
CID 66351906
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 43749089
N-[(2,5-dichlorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 65316175
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine
CID 81405385
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81402685
(1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-2-ylethanamine
CID 81401977
N-[(3-chlorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61222821
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43217095
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671
1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine
CID 78943901
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
CID 92563822

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine (CID 61473177) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine is CC(Cc1ccsc1)NCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine?
The InChIKey is OJQBSZVJRRMOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-10(4-11-2-3-20-8-11)17-7-12-5-13(16)15-14(6-12)18-9-19-15/h2-3,5-6,8,10,17H,4,7,9H2,1H3.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine has a molecular weight of 309.82 g/mol, XLogP of 3.85, 5 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-3-ylpropan-2-amine is sourced from PubChem (CID 61473177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).