N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]cyclopropanamine

C12H18ClNOS — CID 102765255

IUPACN-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]cyclopropanamine
SMILESCc1cc(CCOCCNC2CC2)sc1Cl
InChIInChI=1S/C12H18ClNOS/c1-9-8-11(16-12(9)13)4-6-15-7-5-14-10-2-3-10/h8,10,14H,2-7H2,1H3
InChIKeyVKBQFCWPCDQYMZ-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.02
Rot. Bonds7

About N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]cyclopropanamine

N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]cyclopropanamine (PubChem CID 102765255) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]cyclopropanamine
PubChem CID102765255
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC NameN-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]cyclopropanamine
SMILESCc1cc(CCOCCNC2CC2)sc1Cl
InChIInChI=1S/C12H18ClNOS/c1-9-8-11(16-12(9)13)4-6-15-7-5-14-10-2-3-10/h8,10,14H,2-7H2,1H3
InChIKeyVKBQFCWPCDQYMZ-UHFFFAOYSA-N
XLogP3.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]cyclopropanamine?
The IUPAC name of N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]cyclopropanamine (CID 102765255) is N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]cyclopropanamine.
What is the SMILES notation for N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]cyclopropanamine?
The canonical SMILES for N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]cyclopropanamine is Cc1cc(CCOCCNC2CC2)sc1Cl.
What is the InChIKey of N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]cyclopropanamine?
The InChIKey is VKBQFCWPCDQYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-9-8-11(16-12(9)13)4-6-15-7-5-14-10-2-3-10/h8,10,14H,2-7H2,1H3.
What are the key properties of N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]cyclopropanamine?
N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]cyclopropanamine has a molecular weight of 259.80 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]cyclopropanamine is sourced from PubChem (CID 102765255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).