1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine

C18H26N2S — CID 78991737

IUPAC1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
SMILESCC(C)CCN(C1CC1)C(CN)c1csc2ccccc12
InChIInChI=1S/C18H26N2S/c1-13(2)9-10-20(14-7-8-14)17(11-19)16-12-21-18-6-4-3-5-15(16)18/h3-6,12-14,17H,7-11,19H2,1-2H3
InChIKeyBXNUEPVAYUTQTO-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.41
Rot. Bonds7

About 1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine

1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine (PubChem CID 78991737) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
PubChem CID78991737
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
SMILESCC(C)CCN(C1CC1)C(CN)c1csc2ccccc12
InChIInChI=1S/C18H26N2S/c1-13(2)9-10-20(14-7-8-14)17(11-19)16-12-21-18-6-4-3-5-15(16)18/h3-6,12-14,17H,7-11,19H2,1-2H3
InChIKeyBXNUEPVAYUTQTO-UHFFFAOYSA-N
XLogP4.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine (CID 78991737) is 1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine is CC(C)CCN(C1CC1)C(CN)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine?
The InChIKey is BXNUEPVAYUTQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-13(2)9-10-20(14-7-8-14)17(11-19)16-12-21-18-6-4-3-5-15(16)18/h3-6,12-14,17H,7-11,19H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine?
1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine has a molecular weight of 302.49 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 78991737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).