N-(spiro[5,7-dihydro-4H-1-benzothiophene-6,1'-cyclopentane]-3-ylmethyl)propan-1-amine

C16H25NS — CID 114821656

IUPACN-(spiro[5,7-dihydro-4H-1-benzothiophene-6,1'-cyclopentane]-3-ylmethyl)propan-1-amine
SMILESCCCNCc1csc2c1CCC1(CCCC1)C2
InChIInChI=1S/C16H25NS/c1-2-9-17-11-13-12-18-15-10-16(6-3-4-7-16)8-5-14(13)15/h12,17H,2-11H2,1H3
InChIKeyGDRNFUVIPLOEIB-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.30
Rot. Bonds4

About N-(spiro[5,7-dihydro-4H-1-benzothiophene-6,1'-cyclopentane]-3-ylmethyl)propan-1-amine

N-(spiro[5,7-dihydro-4H-1-benzothiophene-6,1'-cyclopentane]-3-ylmethyl)propan-1-amine (PubChem CID 114821656) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is N-(spiro[5,7-dihydro-4H-1-benzothiophene-6,1'-cyclopentane]-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-(spiro[5,7-dihydro-4H-1-benzothiophene-6,1'-cyclopentane]-3-ylmethyl)propan-1-amine
PubChem CID114821656
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC NameN-(spiro[5,7-dihydro-4H-1-benzothiophene-6,1'-cyclopentane]-3-ylmethyl)propan-1-amine
SMILESCCCNCc1csc2c1CCC1(CCCC1)C2
InChIInChI=1S/C16H25NS/c1-2-9-17-11-13-12-18-15-10-16(6-3-4-7-16)8-5-14(13)15/h12,17H,2-11H2,1H3
InChIKeyGDRNFUVIPLOEIB-UHFFFAOYSA-N
XLogP4.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(spiro[5,7-dihydro-4H-1-benzothiophene-6,1'-cyclopentane]-3-ylmethyl)propan-1-amine?
The IUPAC name of N-(spiro[5,7-dihydro-4H-1-benzothiophene-6,1'-cyclopentane]-3-ylmethyl)propan-1-amine (CID 114821656) is N-(spiro[5,7-dihydro-4H-1-benzothiophene-6,1'-cyclopentane]-3-ylmethyl)propan-1-amine.
What is the SMILES notation for N-(spiro[5,7-dihydro-4H-1-benzothiophene-6,1'-cyclopentane]-3-ylmethyl)propan-1-amine?
The canonical SMILES for N-(spiro[5,7-dihydro-4H-1-benzothiophene-6,1'-cyclopentane]-3-ylmethyl)propan-1-amine is CCCNCc1csc2c1CCC1(CCCC1)C2.
What is the InChIKey of N-(spiro[5,7-dihydro-4H-1-benzothiophene-6,1'-cyclopentane]-3-ylmethyl)propan-1-amine?
The InChIKey is GDRNFUVIPLOEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-2-9-17-11-13-12-18-15-10-16(6-3-4-7-16)8-5-14(13)15/h12,17H,2-11H2,1H3.
What are the key properties of N-(spiro[5,7-dihydro-4H-1-benzothiophene-6,1'-cyclopentane]-3-ylmethyl)propan-1-amine?
N-(spiro[5,7-dihydro-4H-1-benzothiophene-6,1'-cyclopentane]-3-ylmethyl)propan-1-amine has a molecular weight of 263.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(spiro[5,7-dihydro-4H-1-benzothiophene-6,1'-cyclopentane]-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 114821656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).