N-pentyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine

C13H21NS — CID 91300174

IUPACN-pentyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
SMILESCCCCCNC1CC2C=CC=CC2S1
InChIInChI=1S/C13H21NS/c1-2-3-6-9-14-13-10-11-7-4-5-8-12(11)15-13/h4-5,7-8,11-14H,2-3,6,9-10H2,1H3
InChIKeyBUXWKBIJMIDGGY-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.34
Rot. Bonds5

About N-pentyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine

N-pentyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine (PubChem CID 91300174) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is N-pentyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound NameN-pentyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
PubChem CID91300174
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC NameN-pentyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
SMILESCCCCCNC1CC2C=CC=CC2S1
InChIInChI=1S/C13H21NS/c1-2-3-6-9-14-13-10-11-7-4-5-8-12(11)15-13/h4-5,7-8,11-14H,2-3,6,9-10H2,1H3
InChIKeyBUXWKBIJMIDGGY-UHFFFAOYSA-N
XLogP3.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.34
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-pentyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of N-pentyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine (CID 91300174) is N-pentyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for N-pentyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for N-pentyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine is CCCCCNC1CC2C=CC=CC2S1.
What is the InChIKey of N-pentyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is BUXWKBIJMIDGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-2-3-6-9-14-13-10-11-7-4-5-8-12(11)15-13/h4-5,7-8,11-14H,2-3,6,9-10H2,1H3.
What are the key properties of N-pentyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
N-pentyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 223.38 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 91300174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).