1-N,1-N-dimethyl-2-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propane-1,2-diamine

C15H26N2S — CID 82945568

IUPAC1-N,1-N-dimethyl-2-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propane-1,2-diamine
SMILESCC(CN(C)C)NC(C)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H26N2S/c1-11(10-17(3)4)16-12(2)15-9-13-7-5-6-8-14(13)18-15/h9,11-12,16H,5-8,10H2,1-4H3
InChIKeyOHKTZRQJWNWYJP-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.23
Rot. Bonds5

About 1-N,1-N-dimethyl-2-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propane-1,2-diamine

1-N,1-N-dimethyl-2-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propane-1,2-diamine (PubChem CID 82945568) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-2-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N-dimethyl-2-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propane-1,2-diamine
PubChem CID82945568
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name1-N,1-N-dimethyl-2-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propane-1,2-diamine
SMILESCC(CN(C)C)NC(C)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H26N2S/c1-11(10-17(3)4)16-12(2)15-9-13-7-5-6-8-14(13)18-15/h9,11-12,16H,5-8,10H2,1-4H3
InChIKeyOHKTZRQJWNWYJP-UHFFFAOYSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-2-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propane-1,2-diamine?
The IUPAC name of 1-N,1-N-dimethyl-2-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propane-1,2-diamine (CID 82945568) is 1-N,1-N-dimethyl-2-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propane-1,2-diamine.
What is the SMILES notation for 1-N,1-N-dimethyl-2-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propane-1,2-diamine?
The canonical SMILES for 1-N,1-N-dimethyl-2-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propane-1,2-diamine is CC(CN(C)C)NC(C)c1cc2c(s1)CCCC2.
What is the InChIKey of 1-N,1-N-dimethyl-2-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propane-1,2-diamine?
The InChIKey is OHKTZRQJWNWYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-11(10-17(3)4)16-12(2)15-9-13-7-5-6-8-14(13)18-15/h9,11-12,16H,5-8,10H2,1-4H3.
What are the key properties of 1-N,1-N-dimethyl-2-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propane-1,2-diamine?
1-N,1-N-dimethyl-2-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propane-1,2-diamine has a molecular weight of 266.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dimethyl-2-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propane-1,2-diamine is sourced from PubChem (CID 82945568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).