2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine

C16H24N2S — CID 62697930

IUPAC2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
SMILESCCN(CC)CC(C)NCc1csc2ccccc12
InChIInChI=1S/C16H24N2S/c1-4-18(5-2)11-13(3)17-10-14-12-19-16-9-7-6-8-15(14)16/h6-9,12-13,17H,4-5,10-11H2,1-3H3
InChIKeySVVHZQFBVBCOBN-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.72
Rot. Bonds7

About 2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine

2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine (PubChem CID 62697930) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
PubChem CID62697930
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
SMILESCCN(CC)CC(C)NCc1csc2ccccc12
InChIInChI=1S/C16H24N2S/c1-4-18(5-2)11-13(3)17-10-14-12-19-16-9-7-6-8-15(14)16/h6-9,12-13,17H,4-5,10-11H2,1-3H3
InChIKeySVVHZQFBVBCOBN-UHFFFAOYSA-N
XLogP3.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82944902
N-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 60704533
N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine
CID 65025851
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
N-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine
CID 115633123
N-(1-benzothiophen-3-ylmethyl)hexan-3-amine
CID 62698113
1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine
CID 113408523
N-(1-benzothiophen-3-ylmethyl)pent-1-yn-3-amine
CID 106224711
N-(1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
CID 62694134
(1R)-N-(1-benzothiophen-3-ylmethyl)-1-(4-chlorophenyl)ethanamine
CID 81353422
(1R)-N-(1-benzothiophen-3-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 78921839
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine?
The IUPAC name of 2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine (CID 62697930) is 2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine?
The canonical SMILES for 2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine is CCN(CC)CC(C)NCc1csc2ccccc12.
What is the InChIKey of 2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine?
The InChIKey is SVVHZQFBVBCOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-4-18(5-2)11-13(3)17-10-14-12-19-16-9-7-6-8-15(14)16/h6-9,12-13,17H,4-5,10-11H2,1-3H3.
What are the key properties of 2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine?
2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine has a molecular weight of 276.45 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine is sourced from PubChem (CID 62697930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).