N-[2,3-dihydro-1-benzofuran-7-yl(thian-2-yl)methyl]ethanamine

C16H23NOS — CID 114745936

IUPACN-[2,3-dihydro-1-benzofuran-7-yl(thian-2-yl)methyl]ethanamine
SMILESCCNC(c1cccc2c1OCC2)C1CCCCS1
InChIInChI=1S/C16H23NOS/c1-2-17-15(14-8-3-4-11-19-14)13-7-5-6-12-9-10-18-16(12)13/h5-7,14-15,17H,2-4,8-11H2,1H3
InChIKeyXKGZFRQOVBCEPH-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.56
Rot. Bonds4

About N-[2,3-dihydro-1-benzofuran-7-yl(thian-2-yl)methyl]ethanamine

N-[2,3-dihydro-1-benzofuran-7-yl(thian-2-yl)methyl]ethanamine (PubChem CID 114745936) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is N-[2,3-dihydro-1-benzofuran-7-yl(thian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[2,3-dihydro-1-benzofuran-7-yl(thian-2-yl)methyl]ethanamine
PubChem CID114745936
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC NameN-[2,3-dihydro-1-benzofuran-7-yl(thian-2-yl)methyl]ethanamine
SMILESCCNC(c1cccc2c1OCC2)C1CCCCS1
InChIInChI=1S/C16H23NOS/c1-2-17-15(14-8-3-4-11-19-14)13-7-5-6-12-9-10-18-16(12)13/h5-7,14-15,17H,2-4,8-11H2,1H3
InChIKeyXKGZFRQOVBCEPH-UHFFFAOYSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 103346208
N-[2,3-dihydro-1-benzofuran-7-yl(thiolan-3-yl)methyl]ethanamine
CID 105189400
N-[2,3-dihydro-1-benzofuran-7-yl-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105053489
N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626492
N-[cycloheptyl(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
CID 114745571
N-[(2-methylphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80622267
N-[(2-ethoxyphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80621805
N-[(2-chlorophenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80627512
1-(3,4-dihydro-2H-chromen-8-yl)-N-ethyl-2-methylpropan-1-amine
CID 114745005
N-[(2,5-difluorophenyl)-(thian-2-yl)methyl]ethanamine
CID 80626288
1-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 114746006
N-[cyclopentyl(3,4-dihydro-2H-chromen-8-yl)methyl]propan-1-amine
CID 114745087

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydro-1-benzofuran-7-yl(thian-2-yl)methyl]ethanamine?
The IUPAC name of N-[2,3-dihydro-1-benzofuran-7-yl(thian-2-yl)methyl]ethanamine (CID 114745936) is N-[2,3-dihydro-1-benzofuran-7-yl(thian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[2,3-dihydro-1-benzofuran-7-yl(thian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[2,3-dihydro-1-benzofuran-7-yl(thian-2-yl)methyl]ethanamine is CCNC(c1cccc2c1OCC2)C1CCCCS1.
What is the InChIKey of N-[2,3-dihydro-1-benzofuran-7-yl(thian-2-yl)methyl]ethanamine?
The InChIKey is XKGZFRQOVBCEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-2-17-15(14-8-3-4-11-19-14)13-7-5-6-12-9-10-18-16(12)13/h5-7,14-15,17H,2-4,8-11H2,1H3.
What are the key properties of N-[2,3-dihydro-1-benzofuran-7-yl(thian-2-yl)methyl]ethanamine?
N-[2,3-dihydro-1-benzofuran-7-yl(thian-2-yl)methyl]ethanamine has a molecular weight of 277.43 g/mol, XLogP of 3.56, 4 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-7-yl(thian-2-yl)methyl]ethanamine is sourced from PubChem (CID 114745936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).