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

C13H18ClNOS — CID 113466476

IUPACN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine
SMILESCSC(C)CNCC1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C13H18ClNOS/c1-9(17-2)7-15-8-12-6-10-5-11(14)3-4-13(10)16-12/h3-5,9,12,15H,6-8H2,1-2H3
InChIKeyIHFMBDKUOSBIQU-UHFFFAOYSA-N
MW271.81 g/mol
LogP2.98
Rot. Bonds5

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

N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine (PubChem CID 113466476) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine
PubChem CID113466476
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC NameN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine
SMILESCSC(C)CNCC1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C13H18ClNOS/c1-9(17-2)7-15-8-12-6-10-5-11(14)3-4-13(10)16-12/h3-5,9,12,15H,6-8H2,1-2H3
InChIKeyIHFMBDKUOSBIQU-UHFFFAOYSA-N
XLogP2.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-chlorophenyl)methyl]methanamine
CID 66391607
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline
CID 66391204
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine
CID 66394858
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine
CID 66393777
3-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]pentan-3-ol
CID 66393011
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(2-methylcyclopentyl)methanamine
CID 107418275
(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine
CID 66392619
N-[(5-bromothiophen-2-yl)methyl]-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 66394141
(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370641
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclohexylethanamine
CID 66391635
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propoxypropan-1-amine
CID 82943812
ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate
CID 66391222

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine (CID 113466476) is N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine is CSC(C)CNCC1Cc2cc(Cl)ccc2O1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine?
The InChIKey is IHFMBDKUOSBIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-9(17-2)7-15-8-12-6-10-5-11(14)3-4-13(10)16-12/h3-5,9,12,15H,6-8H2,1-2H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine?
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine has a molecular weight of 271.81 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 113466476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).