N-(3-chloropropyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclobutanamine

C16H22ClNS — CID 102860429

IUPACN-(3-chloropropyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclobutanamine
SMILESClCCCN(CC1CSc2ccccc21)C1CCC1
InChIInChI=1S/C16H22ClNS/c17-9-4-10-18(14-5-3-6-14)11-13-12-19-16-8-2-1-7-15(13)16/h1-2,7-8,13-14H,3-6,9-12H2
InChIKeyDRMKVMMYXBHVLL-UHFFFAOYSA-N
MW295.88 g/mol
LogP4.36
Rot. Bonds6

About N-(3-chloropropyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclobutanamine

N-(3-chloropropyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclobutanamine (PubChem CID 102860429) has the molecular formula C16H22ClNS and a molecular weight of 295.88 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclobutanamine.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclobutanamine
PubChem CID102860429
Molecular FormulaC16H22ClNS
Molecular Weight295.88 g/mol
Exact Mass295.12
IUPAC NameN-(3-chloropropyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclobutanamine
SMILESClCCCN(CC1CSc2ccccc21)C1CCC1
InChIInChI=1S/C16H22ClNS/c17-9-4-10-18(14-5-3-6-14)11-13-12-19-16-8-2-1-7-15(13)16/h1-2,7-8,13-14H,3-6,9-12H2
InChIKeyDRMKVMMYXBHVLL-UHFFFAOYSA-N
XLogP4.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.88
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclobutanamine?
The IUPAC name of N-(3-chloropropyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclobutanamine (CID 102860429) is N-(3-chloropropyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclobutanamine.
What is the SMILES notation for N-(3-chloropropyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclobutanamine?
The canonical SMILES for N-(3-chloropropyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclobutanamine is ClCCCN(CC1CSc2ccccc21)C1CCC1.
What is the InChIKey of N-(3-chloropropyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclobutanamine?
The InChIKey is DRMKVMMYXBHVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNS/c17-9-4-10-18(14-5-3-6-14)11-13-12-19-16-8-2-1-7-15(13)16/h1-2,7-8,13-14H,3-6,9-12H2.
What are the key properties of N-(3-chloropropyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclobutanamine?
N-(3-chloropropyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclobutanamine has a molecular weight of 295.88 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclobutanamine is sourced from PubChem (CID 102860429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).