N-(cyclopropylmethyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropanamine

C16H21NS — CID 79315972

IUPACN-(cyclopropylmethyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropanamine
SMILESc1ccc2c(c1)CC(CN(CC1CC1)C1CC1)S2
InChIInChI=1S/C16H21NS/c1-2-4-16-13(3-1)9-15(18-16)11-17(14-7-8-14)10-12-5-6-12/h1-4,12,14-15H,5-11H2
InChIKeyOFIGCEPMYKFTOO-UHFFFAOYSA-N
MW259.42 g/mol
LogP3.58
Rot. Bonds5

About N-(cyclopropylmethyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropanamine

N-(cyclopropylmethyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropanamine (PubChem CID 79315972) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropanamine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropanamine
PubChem CID79315972
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC NameN-(cyclopropylmethyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropanamine
SMILESc1ccc2c(c1)CC(CN(CC1CC1)C1CC1)S2
InChIInChI=1S/C16H21NS/c1-2-4-16-13(3-1)9-15(18-16)11-17(14-7-8-14)10-12-5-6-12/h1-4,12,14-15H,5-11H2
InChIKeyOFIGCEPMYKFTOO-UHFFFAOYSA-N
XLogP3.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropanamine?
The IUPAC name of N-(cyclopropylmethyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropanamine (CID 79315972) is N-(cyclopropylmethyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropanamine.
What is the SMILES notation for N-(cyclopropylmethyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropanamine?
The canonical SMILES for N-(cyclopropylmethyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropanamine is c1ccc2c(c1)CC(CN(CC1CC1)C1CC1)S2.
What is the InChIKey of N-(cyclopropylmethyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropanamine?
The InChIKey is OFIGCEPMYKFTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS/c1-2-4-16-13(3-1)9-15(18-16)11-17(14-7-8-14)10-12-5-6-12/h1-4,12,14-15H,5-11H2.
What are the key properties of N-(cyclopropylmethyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropanamine?
N-(cyclopropylmethyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropanamine has a molecular weight of 259.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropanamine is sourced from PubChem (CID 79315972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).