N-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine

C17H23NOS2 — CID 114729996

IUPACN-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc2cccc(C)c2o1)C1CSCCS1
InChIInChI=1S/C17H23NOS2/c1-3-7-18-16(15-11-20-8-9-21-15)14-10-13-6-4-5-12(2)17(13)19-14/h4-6,10,15-16,18H,3,7-9,11H2,1-2H3
InChIKeyNPZUICXWSXGSIV-UHFFFAOYSA-N
MW321.51 g/mol
LogP4.63
Rot. Bonds5

About N-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine

N-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine (PubChem CID 114729996) has the molecular formula C17H23NOS2 and a molecular weight of 321.51 g/mol. Its IUPAC name is N-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
PubChem CID114729996
Molecular FormulaC17H23NOS2
Molecular Weight321.51 g/mol
Exact Mass321.12
IUPAC NameN-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc2cccc(C)c2o1)C1CSCCS1
InChIInChI=1S/C17H23NOS2/c1-3-7-18-16(15-11-20-8-9-21-15)14-10-13-6-4-5-12(2)17(13)19-14/h4-6,10,15-16,18H,3,7-9,11H2,1-2H3
InChIKeyNPZUICXWSXGSIV-UHFFFAOYSA-N
XLogP4.63
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 114729990
N-[3-bicyclo[3.1.0]hexanyl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 105045439
N-[(7-methyl-1-benzofuran-2-yl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 105045696
N-[1,4-dithian-2-yl(furan-3-yl)methyl]propan-1-amine
CID 79965561
N-[(7-methyl-1-benzofuran-2-yl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 105045492
N-[1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylethyl]propan-1-amine
CID 105045409
N-[cyclopentyl-(7-fluoro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114727995
N-[(7-bromo-1-benzofuran-2-yl)-cyclopentylmethyl]propan-1-amine
CID 105081278
N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
CID 106645897
N-ethyl-1-(7-methyl-1-benzofuran-2-yl)butan-1-amine
CID 65441133
N-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
CID 79961294
1-cyclopropyl-3-(7-methyl-1-benzofuran-2-yl)-N-propylpropan-1-amine
CID 114733478

Frequently Asked Questions

What is the IUPAC name of N-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine (CID 114729996) is N-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine is CCCNC(c1cc2cccc(C)c2o1)C1CSCCS1.
What is the InChIKey of N-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine?
The InChIKey is NPZUICXWSXGSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS2/c1-3-7-18-16(15-11-20-8-9-21-15)14-10-13-6-4-5-12(2)17(13)19-14/h4-6,10,15-16,18H,3,7-9,11H2,1-2H3.
What are the key properties of N-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine?
N-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine has a molecular weight of 321.51 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 114729996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).