4-N-[1-(1-benzothiophen-2-yl)ethyl]-1-N,4-N-dimethylcyclohexane-1,4-diamine

C18H26N2S — CID 114910301

IUPAC4-N-[1-(1-benzothiophen-2-yl)ethyl]-1-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCNC1CCC(N(C)C(C)c2cc3ccccc3s2)CC1
InChIInChI=1S/C18H26N2S/c1-13(18-12-14-6-4-5-7-17(14)21-18)20(3)16-10-8-15(19-2)9-11-16/h4-7,12-13,15-16,19H,8-11H2,1-3H3
InChIKeyLHDROROTGUPISX-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.42
Rot. Bonds4

About 4-N-[1-(1-benzothiophen-2-yl)ethyl]-1-N,4-N-dimethylcyclohexane-1,4-diamine

4-N-[1-(1-benzothiophen-2-yl)ethyl]-1-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 114910301) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 4-N-[1-(1-benzothiophen-2-yl)ethyl]-1-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[1-(1-benzothiophen-2-yl)ethyl]-1-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID114910301
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name4-N-[1-(1-benzothiophen-2-yl)ethyl]-1-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCNC1CCC(N(C)C(C)c2cc3ccccc3s2)CC1
InChIInChI=1S/C18H26N2S/c1-13(18-12-14-6-4-5-7-17(14)21-18)20(3)16-10-8-15(19-2)9-11-16/h4-7,12-13,15-16,19H,8-11H2,1-3H3
InChIKeyLHDROROTGUPISX-UHFFFAOYSA-N
XLogP4.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(1-benzothiophen-2-yl)ethyl]-1-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[1-(1-benzothiophen-2-yl)ethyl]-1-N,4-N-dimethylcyclohexane-1,4-diamine (CID 114910301) is 4-N-[1-(1-benzothiophen-2-yl)ethyl]-1-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[1-(1-benzothiophen-2-yl)ethyl]-1-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[1-(1-benzothiophen-2-yl)ethyl]-1-N,4-N-dimethylcyclohexane-1,4-diamine is CNC1CCC(N(C)C(C)c2cc3ccccc3s2)CC1.
What is the InChIKey of 4-N-[1-(1-benzothiophen-2-yl)ethyl]-1-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is LHDROROTGUPISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-13(18-12-14-6-4-5-7-17(14)21-18)20(3)16-10-8-15(19-2)9-11-16/h4-7,12-13,15-16,19H,8-11H2,1-3H3.
What are the key properties of 4-N-[1-(1-benzothiophen-2-yl)ethyl]-1-N,4-N-dimethylcyclohexane-1,4-diamine?
4-N-[1-(1-benzothiophen-2-yl)ethyl]-1-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 302.49 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(1-benzothiophen-2-yl)ethyl]-1-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 114910301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).