N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-propylcycloheptan-1-amine

C18H29NS — CID 65091166

IUPACN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(NCc2cc3c(s2)CCC3)CC1
InChIInChI=1S/C18H29NS/c1-2-5-14-6-3-8-16(11-10-14)19-13-17-12-15-7-4-9-18(15)20-17/h12,14,16,19H,2-11,13H2,1H3
InChIKeyHKRRHBWAYSDOFJ-UHFFFAOYSA-N
MW291.50 g/mol
LogP5.08
Rot. Bonds5

About N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-propylcycloheptan-1-amine

N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-propylcycloheptan-1-amine (PubChem CID 65091166) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-propylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-propylcycloheptan-1-amine
PubChem CID65091166
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC NameN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(NCc2cc3c(s2)CCC3)CC1
InChIInChI=1S/C18H29NS/c1-2-5-14-6-3-8-16(11-10-14)19-13-17-12-15-7-4-9-18(15)20-17/h12,14,16,19H,2-11,13H2,1H3
InChIKeyHKRRHBWAYSDOFJ-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-propylcycloheptan-1-amine?
The IUPAC name of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-propylcycloheptan-1-amine (CID 65091166) is N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-propylcycloheptan-1-amine.
What is the SMILES notation for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-propylcycloheptan-1-amine?
The canonical SMILES for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-propylcycloheptan-1-amine is CCCC1CCCC(NCc2cc3c(s2)CCC3)CC1.
What is the InChIKey of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-propylcycloheptan-1-amine?
The InChIKey is HKRRHBWAYSDOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-2-5-14-6-3-8-16(11-10-14)19-13-17-12-15-7-4-9-18(15)20-17/h12,14,16,19H,2-11,13H2,1H3.
What are the key properties of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-propylcycloheptan-1-amine?
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-propylcycloheptan-1-amine has a molecular weight of 291.50 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-propylcycloheptan-1-amine is sourced from PubChem (CID 65091166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).