N-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethylbutyl]cyclopropanamine

C18H27NS — CID 83139831

IUPACN-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethylbutyl]cyclopropanamine
SMILESCC(C)(C)C(CNC1CC1)CC1CSc2ccccc21
InChIInChI=1S/C18H27NS/c1-18(2,3)14(11-19-15-8-9-15)10-13-12-20-17-7-5-4-6-16(13)17/h4-7,13-15,19H,8-12H2,1-3H3
InChIKeyRUAZXDHOZYIPFE-UHFFFAOYSA-N
MW289.49 g/mol
LogP4.68
Rot. Bonds5

About N-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethylbutyl]cyclopropanamine

N-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethylbutyl]cyclopropanamine (PubChem CID 83139831) has the molecular formula C18H27NS and a molecular weight of 289.49 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethylbutyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethylbutyl]cyclopropanamine
PubChem CID83139831
Molecular FormulaC18H27NS
Molecular Weight289.49 g/mol
Exact Mass289.19
IUPAC NameN-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethylbutyl]cyclopropanamine
SMILESCC(C)(C)C(CNC1CC1)CC1CSc2ccccc21
InChIInChI=1S/C18H27NS/c1-18(2,3)14(11-19-15-8-9-15)10-13-12-20-17-7-5-4-6-16(13)17/h4-7,13-15,19H,8-12H2,1-3H3
InChIKeyRUAZXDHOZYIPFE-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3,3-dimethylbutyl]cyclopropanamine
CID 83138647
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N,3-dimethylbutan-1-amine
CID 79221531
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylcyclohexan-1-amine
CID 79221621
2-cyclopentyl-3-(2,3-dihydro-1-benzothiophen-3-yl)-N-propan-2-ylpropan-1-amine
CID 115926687
3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene
CID 79226883
3-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-2-phenylpropan-1-amine
CID 79225975
3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine
CID 79221584
4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81016520
3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine
CID 79220840
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011
tert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
CID 83226235

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethylbutyl]cyclopropanamine?
The IUPAC name of N-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethylbutyl]cyclopropanamine (CID 83139831) is N-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethylbutyl]cyclopropanamine.
What is the SMILES notation for N-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethylbutyl]cyclopropanamine?
The canonical SMILES for N-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethylbutyl]cyclopropanamine is CC(C)(C)C(CNC1CC1)CC1CSc2ccccc21.
What is the InChIKey of N-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethylbutyl]cyclopropanamine?
The InChIKey is RUAZXDHOZYIPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NS/c1-18(2,3)14(11-19-15-8-9-15)10-13-12-20-17-7-5-4-6-16(13)17/h4-7,13-15,19H,8-12H2,1-3H3.
What are the key properties of N-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethylbutyl]cyclopropanamine?
N-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethylbutyl]cyclopropanamine has a molecular weight of 289.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethylbutyl]cyclopropanamine is sourced from PubChem (CID 83139831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).