N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylethane-1,2-diamine

C17H24N2S — CID 611997

IUPACN'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylethane-1,2-diamine
SMILESCNCCNC1(c2cc3ccccc3s2)CCCCC1
InChIInChI=1S/C17H24N2S/c1-18-11-12-19-17(9-5-2-6-10-17)16-13-14-7-3-4-8-15(14)20-16/h3-4,7-8,13,18-19H,2,5-6,9-12H2,1H3
InChIKeyBYHRVWUKCOPJNF-UHFFFAOYSA-N
MW288.46 g/mol
LogP3.87
Rot. Bonds5

About N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylethane-1,2-diamine

N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylethane-1,2-diamine (PubChem CID 611997) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylethane-1,2-diamine
PubChem CID611997
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC NameN'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylethane-1,2-diamine
SMILESCNCCNC1(c2cc3ccccc3s2)CCCCC1
InChIInChI=1S/C17H24N2S/c1-18-11-12-19-17(9-5-2-6-10-17)16-13-14-7-3-4-8-15(14)20-16/h3-4,7-8,13,18-19H,2,5-6,9-12H2,1H3
InChIKeyBYHRVWUKCOPJNF-UHFFFAOYSA-N
XLogP3.87
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
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'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylethane-1,2-diamine (CID 611997) is N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylethane-1,2-diamine is CNCCNC1(c2cc3ccccc3s2)CCCCC1.
What is the InChIKey of N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylethane-1,2-diamine?
The InChIKey is BYHRVWUKCOPJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-18-11-12-19-17(9-5-2-6-10-17)16-13-14-7-3-4-8-15(14)20-16/h3-4,7-8,13,18-19H,2,5-6,9-12H2,1H3.
What are the key properties of N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylethane-1,2-diamine?
N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylethane-1,2-diamine has a molecular weight of 288.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 611997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).