N-[2-[1-[2-(5-chloro-4-methylthiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-1-amine

C17H28ClNS — CID 102765265

IUPACN-[2-[1-[2-(5-chloro-4-methylthiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-1-amine
SMILESCCCNCCC1(CCc2cc(C)c(Cl)s2)CCCC1
InChIInChI=1S/C17H28ClNS/c1-3-11-19-12-10-17(7-4-5-8-17)9-6-15-13-14(2)16(18)20-15/h13,19H,3-12H2,1-2H3
InChIKeyWMSLNOTUMZVAOU-UHFFFAOYSA-N
MW313.94 g/mol
LogP5.59
Rot. Bonds8

About N-[2-[1-[2-(5-chloro-4-methylthiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-1-amine

N-[2-[1-[2-(5-chloro-4-methylthiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-1-amine (PubChem CID 102765265) has the molecular formula C17H28ClNS and a molecular weight of 313.94 g/mol. Its IUPAC name is N-[2-[1-[2-(5-chloro-4-methylthiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[1-[2-(5-chloro-4-methylthiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-1-amine
PubChem CID102765265
Molecular FormulaC17H28ClNS
Molecular Weight313.94 g/mol
Exact Mass313.16
IUPAC NameN-[2-[1-[2-(5-chloro-4-methylthiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-1-amine
SMILESCCCNCCC1(CCc2cc(C)c(Cl)s2)CCCC1
InChIInChI=1S/C17H28ClNS/c1-3-11-19-12-10-17(7-4-5-8-17)9-6-15-13-14(2)16(18)20-15/h13,19H,3-12H2,1-2H3
InChIKeyWMSLNOTUMZVAOU-UHFFFAOYSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.94
LogP ≤ 55.59
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-[2-[1-[2-(5-chloro-4-methylthiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[1-[2-(5-chloro-4-methylthiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-1-amine (CID 102765265) is N-[2-[1-[2-(5-chloro-4-methylthiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[1-[2-(5-chloro-4-methylthiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[1-[2-(5-chloro-4-methylthiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-1-amine is CCCNCCC1(CCc2cc(C)c(Cl)s2)CCCC1.
What is the InChIKey of N-[2-[1-[2-(5-chloro-4-methylthiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-1-amine?
The InChIKey is WMSLNOTUMZVAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNS/c1-3-11-19-12-10-17(7-4-5-8-17)9-6-15-13-14(2)16(18)20-15/h13,19H,3-12H2,1-2H3.
What are the key properties of N-[2-[1-[2-(5-chloro-4-methylthiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-1-amine?
N-[2-[1-[2-(5-chloro-4-methylthiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-1-amine has a molecular weight of 313.94 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-(5-chloro-4-methylthiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-1-amine is sourced from PubChem (CID 102765265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).