N-[cyclopenten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine

C17H25NS — CID 63506305

IUPACN-[cyclopenten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCC1)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H25NS/c1-2-11-18-17(13-7-3-4-8-13)16-12-14-9-5-6-10-15(14)19-16/h7,12,17-18H,2-6,8-11H2,1H3
InChIKeyKKVMVJDDCQJRTE-UHFFFAOYSA-N
MW275.46 g/mol
LogP4.78
Rot. Bonds5

About N-[cyclopenten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine

N-[cyclopenten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine (PubChem CID 63506305) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is N-[cyclopenten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[cyclopenten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine
PubChem CID63506305
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC NameN-[cyclopenten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCC1)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H25NS/c1-2-11-18-17(13-7-3-4-8-13)16-12-14-9-5-6-10-15(14)19-16/h7,12,17-18H,2-6,8-11H2,1H3
InChIKeyKKVMVJDDCQJRTE-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopenten-1-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 62078344
N-[2,3-dihydrofuran-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine
CID 102653122
1-(cyclohepten-1-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 62078546
N-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 106656872
N-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(2,3-dihydrofuran-5-yl)methyl]propan-1-amine
CID 102653168
N-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]propan-1-amine
CID 115780103
N-[cyclopenten-1-yl(thieno[3,2-b]thiophen-5-yl)methyl]propan-1-amine
CID 80733814
3-ethyl-N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-amine
CID 105028115
N-[cyclohexen-1-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine
CID 81261896
N-[furan-3-yl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methyl]propan-1-amine
CID 115855474
3-ethyl-N-propyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pentan-1-amine
CID 105028097
N-[(5-chlorothiophen-2-yl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 62276494

Frequently Asked Questions

What is the IUPAC name of N-[cyclopenten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[cyclopenten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine (CID 63506305) is N-[cyclopenten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[cyclopenten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[cyclopenten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine is CCCNC(C1=CCCC1)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[cyclopenten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is KKVMVJDDCQJRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NS/c1-2-11-18-17(13-7-3-4-8-13)16-12-14-9-5-6-10-15(14)19-16/h7,12,17-18H,2-6,8-11H2,1H3.
What are the key properties of N-[cyclopenten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine?
N-[cyclopenten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 275.46 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopenten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 63506305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).