1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-1-amine

C16H23NO3S — CID 81043354

IUPAC1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-1-amine
SMILESCCC(NCC1CCCS1(=O)=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H23NO3S/c1-2-15(17-11-14-4-3-9-21(14,18)19)12-5-6-16-13(10-12)7-8-20-16/h5-6,10,14-15,17H,2-4,7-9,11H2,1H3
InChIKeyUJXZCMXIBPKRPV-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.24
Rot. Bonds5

About 1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-1-amine

1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-1-amine (PubChem CID 81043354) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-1-amine
PubChem CID81043354
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-1-amine
SMILESCCC(NCC1CCCS1(=O)=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H23NO3S/c1-2-15(17-11-14-4-3-9-21(14,18)19)12-5-6-16-13(10-12)7-8-20-16/h5-6,10,14-15,17H,2-4,7-9,11H2,1H3
InChIKeyUJXZCMXIBPKRPV-UHFFFAOYSA-N
XLogP2.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-1-amine with MolForge

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-N-(oxan-4-ylmethyl)propan-1-amine
CID 63727497
1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-methylcyclopropyl)methyl]propan-1-amine
CID 115712953
N-(2-cyclohexylethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 63450791
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylpropan-1-amine
CID 43756451
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylbutan-1-amine
CID 62693058
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pentan-3-amine
CID 43756597
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2,3-dimethylbutan-1-amine
CID 64568486
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine
CID 115716082
1-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-pyrrolidin-1-ylethyl)propan-1-amine
CID 43768025
N-benzyl-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 43757036
methyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)propylamino]propanoate
CID 43774755
1-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-ethoxyethyl)propan-1-amine
CID 43778443

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-1-amine (CID 81043354) is 1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-1-amine is CCC(NCC1CCCS1(=O)=O)c1ccc2c(c1)CCO2.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-1-amine?
The InChIKey is UJXZCMXIBPKRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-2-15(17-11-14-4-3-9-21(14,18)19)12-5-6-16-13(10-12)7-8-20-16/h5-6,10,14-15,17H,2-4,7-9,11H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-1-amine?
1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-1-amine has a molecular weight of 309.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 81043354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).