N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine

C16H23NO3S — CID 114745996

IUPACN-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc2c1OCC2)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23NO3S/c1-2-8-17-15(13-7-10-21(18,19)11-13)14-5-3-4-12-6-9-20-16(12)14/h3-5,13,15,17H,2,6-11H2,1H3
InChIKeyTXWQRUCUXMGWAM-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.10
Rot. Bonds5

About N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine

N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine (PubChem CID 114745996) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
PubChem CID114745996
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc2c1OCC2)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23NO3S/c1-2-8-17-15(13-7-10-21(18,19)11-13)14-5-3-4-12-6-9-20-16(12)14/h3-5,13,15,17H,2,6-11H2,1H3
InChIKeyTXWQRUCUXMGWAM-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[cycloheptyl(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
CID 114745571
N-[cyclopentyl(3,4-dihydro-2H-chromen-8-yl)methyl]propan-1-amine
CID 114745087
2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methanamine
CID 114745990
N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine
CID 62390710
N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102833570
N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine
CID 113289806
N-[2,3-dihydro-1-benzofuran-7-yl(thiolan-3-yl)methyl]ethanamine
CID 105189400
N-[2,3-dihydro-1-benzofuran-7-yl-(1-methylcyclopropyl)methyl]propan-1-amine
CID 114745895
N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115484164
N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 64904123
N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 64903911
N-[2,3-dihydro-1-benzofuran-7-yl-(5-fluoro-2-pyridinyl)methyl]propan-1-amine
CID 114745818

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine (CID 114745996) is N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine is CCCNC(c1cccc2c1OCC2)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The InChIKey is TXWQRUCUXMGWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-2-8-17-15(13-7-10-21(18,19)11-13)14-5-3-4-12-6-9-20-16(12)14/h3-5,13,15,17H,2,6-11H2,1H3.
What are the key properties of N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine has a molecular weight of 309.43 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 114745996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).