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

C17H25NOS — CID 104542771

IUPACN-[2,3-dihydro-1-benzofuran-5-yl(thian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc2c(c1)CCO2)C1CCCCS1
InChIInChI=1S/C17H25NOS/c1-2-9-18-17(16-5-3-4-11-20-16)14-6-7-15-13(12-14)8-10-19-15/h6-7,12,16-18H,2-5,8-11H2,1H3
InChIKeyATHKAMDYMUNYAG-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.95
Rot. Bonds5

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

N-[2,3-dihydro-1-benzofuran-5-yl(thian-2-yl)methyl]propan-1-amine (PubChem CID 104542771) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is N-[2,3-dihydro-1-benzofuran-5-yl(thian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[2,3-dihydro-1-benzofuran-5-yl(thian-2-yl)methyl]propan-1-amine
PubChem CID104542771
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC NameN-[2,3-dihydro-1-benzofuran-5-yl(thian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc2c(c1)CCO2)C1CCCCS1
InChIInChI=1S/C17H25NOS/c1-2-9-18-17(16-5-3-4-11-20-16)14-6-7-15-13(12-14)8-10-19-15/h6-7,12,16-18H,2-5,8-11H2,1H3
InChIKeyATHKAMDYMUNYAG-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cyclohexyl(3,4-dihydro-2H-chromen-6-yl)methyl]propan-1-amine
CID 63503431
N-[1-(2,3-dihydro-1-benzofuran-5-yl)-2,2-difluoroethyl]propan-1-amine
CID 80605296
N-[2,3-dihydro-1-benzofuran-5-yl(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]propan-1-amine
CID 104542550
1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethyl-N-propylbutan-1-amine
CID 43495473
3-(2,3-dihydro-1-benzofuran-5-yl)-3-(propylamino)propan-1-ol
CID 65234969
N-[2,3-dihydro-1-benzofuran-5-yl-(1-methylcyclopropyl)methyl]propan-1-amine
CID 104542759
N-[2,3-dihydro-1-benzofuran-5-yl-(1-methylcyclohexyl)methyl]propan-1-amine
CID 106826940
1-(2,3-dihydro-1-benzofuran-5-yl)-N-propylethane-1,2-diamine
CID 62065655
1-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-N-propylbutan-1-amine
CID 43495458
N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80626646
N-[furan-3-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80627639
3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(thian-2-yl)propan-1-amine
CID 80627138

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydro-1-benzofuran-5-yl(thian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[2,3-dihydro-1-benzofuran-5-yl(thian-2-yl)methyl]propan-1-amine (CID 104542771) is N-[2,3-dihydro-1-benzofuran-5-yl(thian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[2,3-dihydro-1-benzofuran-5-yl(thian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[2,3-dihydro-1-benzofuran-5-yl(thian-2-yl)methyl]propan-1-amine is CCCNC(c1ccc2c(c1)CCO2)C1CCCCS1.
What is the InChIKey of N-[2,3-dihydro-1-benzofuran-5-yl(thian-2-yl)methyl]propan-1-amine?
The InChIKey is ATHKAMDYMUNYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-2-9-18-17(16-5-3-4-11-20-16)14-6-7-15-13(12-14)8-10-19-15/h6-7,12,16-18H,2-5,8-11H2,1H3.
What are the key properties of N-[2,3-dihydro-1-benzofuran-5-yl(thian-2-yl)methyl]propan-1-amine?
N-[2,3-dihydro-1-benzofuran-5-yl(thian-2-yl)methyl]propan-1-amine has a molecular weight of 291.46 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dihydro-1-benzofuran-5-yl(thian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 104542771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).