N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylbutane-1,4-diamine

C19H28N2S — CID 11723323

IUPACN'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylbutane-1,4-diamine
SMILESCNCCCCNC1(c2cc3ccccc3s2)CCCCC1
InChIInChI=1S/C19H28N2S/c1-20-13-7-8-14-21-19(11-5-2-6-12-19)18-15-16-9-3-4-10-17(16)22-18/h3-4,9-10,15,20-21H,2,5-8,11-14H2,1H3
InChIKeyUWZJSCZAWUPCMJ-UHFFFAOYSA-N
MW316.51 g/mol
LogP4.65
Rot. Bonds7

About N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylbutane-1,4-diamine

N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylbutane-1,4-diamine (PubChem CID 11723323) has the molecular formula C19H28N2S and a molecular weight of 316.51 g/mol. Its IUPAC name is N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylbutane-1,4-diamine
PubChem CID11723323
Molecular FormulaC19H28N2S
Molecular Weight316.51 g/mol
Exact Mass316.20
IUPAC NameN'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylbutane-1,4-diamine
SMILESCNCCCCNC1(c2cc3ccccc3s2)CCCCC1
InChIInChI=1S/C19H28N2S/c1-20-13-7-8-14-21-19(11-5-2-6-12-19)18-15-16-9-3-4-10-17(16)22-18/h3-4,9-10,15,20-21H,2,5-8,11-14H2,1H3
InChIKeyUWZJSCZAWUPCMJ-UHFFFAOYSA-N
XLogP4.65
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 54.65
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-methylbutane-1,4-diamine?
The IUPAC name of N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylbutane-1,4-diamine (CID 11723323) is N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylbutane-1,4-diamine?
The canonical SMILES for N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylbutane-1,4-diamine is CNCCCCNC1(c2cc3ccccc3s2)CCCCC1.
What is the InChIKey of N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylbutane-1,4-diamine?
The InChIKey is UWZJSCZAWUPCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2S/c1-20-13-7-8-14-21-19(11-5-2-6-12-19)18-15-16-9-3-4-10-17(16)22-18/h3-4,9-10,15,20-21H,2,5-8,11-14H2,1H3.
What are the key properties of N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylbutane-1,4-diamine?
N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylbutane-1,4-diamine has a molecular weight of 316.51 g/mol, XLogP of 4.65, 7 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-methylbutane-1,4-diamine is sourced from PubChem (CID 11723323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).