N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine

C14H24N2S — CID 55121812

IUPACN',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine
SMILESCN(C)CCCCNC1CCCc2sccc21
InChIInChI=1S/C14H24N2S/c1-16(2)10-4-3-9-15-13-6-5-7-14-12(13)8-11-17-14/h8,11,13,15H,3-7,9-10H2,1-2H3
InChIKeyVWTFJYDJRGUPSM-UHFFFAOYSA-N
MW252.43 g/mol
LogP3.06
Rot. Bonds6

About N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine

N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine (PubChem CID 55121812) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine
PubChem CID55121812
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC NameN',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine
SMILESCN(C)CCCCNC1CCCc2sccc21
InChIInChI=1S/C14H24N2S/c1-16(2)10-4-3-9-15-13-6-5-7-14-12(13)8-11-17-14/h8,11,13,15H,3-7,9-10H2,1-2H3
InChIKeyVWTFJYDJRGUPSM-UHFFFAOYSA-N
XLogP3.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine?
The IUPAC name of N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine (CID 55121812) is N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine?
The canonical SMILES for N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine is CN(C)CCCCNC1CCCc2sccc21.
What is the InChIKey of N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine?
The InChIKey is VWTFJYDJRGUPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-16(2)10-4-3-9-15-13-6-5-7-14-12(13)8-11-17-14/h8,11,13,15H,3-7,9-10H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine?
N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine has a molecular weight of 252.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine is sourced from PubChem (CID 55121812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).