N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine

C16H25NOS — CID 115716082

IUPACN-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine
SMILESCCC(NCCC(C)SC)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H25NOS/c1-4-15(17-9-7-12(2)19-3)13-5-6-16-14(11-13)8-10-18-16/h5-6,11-12,15,17H,4,7-10H2,1-3H3
InChIKeyPWWCTIOYRMCUNP-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.80
Rot. Bonds7

About N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine

N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine (PubChem CID 115716082) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine
PubChem CID115716082
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC NameN-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine
SMILESCCC(NCCC(C)SC)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H25NOS/c1-4-15(17-9-7-12(2)19-3)13-5-6-16-14(11-13)8-10-18-16/h5-6,11-12,15,17H,4,7-10H2,1-3H3
InChIKeyPWWCTIOYRMCUNP-UHFFFAOYSA-N
XLogP3.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-ethoxyethyl)propan-1-amine
CID 43778443
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]-2,3-dimethylbutan-1-amine
CID 64568486
1-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-pyrrolidin-1-ylethyl)propan-1-amine
CID 43768025
methyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)propylamino]propanoate
CID 43774755
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-1-amine
CID 103786894
1-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-N-propylbutan-1-amine
CID 43495458
N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 106041212
1-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-propoxypropyl)propan-1-amine
CID 82941487
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]pentan-3-amine
CID 43756597

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine (CID 115716082) is N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine is CCC(NCCC(C)SC)c1ccc2c(c1)CCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is PWWCTIOYRMCUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-4-15(17-9-7-12(2)19-3)13-5-6-16-14(11-13)8-10-18-16/h5-6,11-12,15,17H,4,7-10H2,1-3H3.
What are the key properties of N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine?
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 279.45 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115716082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).