2-chloro-N-heptan-2-ylthiophen-3-amine

C11H18ClNS — CID 57297433

IUPAC2-chloro-N-heptan-2-ylthiophen-3-amine
SMILESCCCCCC(C)Nc1ccsc1Cl
InChIInChI=1S/C11H18ClNS/c1-3-4-5-6-9(2)13-10-7-8-14-11(10)12/h7-9,13H,3-6H2,1-2H3
InChIKeyOTWQXMKFMYWGDA-UHFFFAOYSA-N
MW231.79 g/mol
LogP4.78
Rot. Bonds6

About 2-chloro-N-heptan-2-ylthiophen-3-amine

2-chloro-N-heptan-2-ylthiophen-3-amine (PubChem CID 57297433) has the molecular formula C11H18ClNS and a molecular weight of 231.79 g/mol. Its IUPAC name is 2-chloro-N-heptan-2-ylthiophen-3-amine.

Molecular Properties

Compound Name2-chloro-N-heptan-2-ylthiophen-3-amine
PubChem CID57297433
Molecular FormulaC11H18ClNS
Molecular Weight231.79 g/mol
Exact Mass231.08
IUPAC Name2-chloro-N-heptan-2-ylthiophen-3-amine
SMILESCCCCCC(C)Nc1ccsc1Cl
InChIInChI=1S/C11H18ClNS/c1-3-4-5-6-9(2)13-10-7-8-14-11(10)12/h7-9,13H,3-6H2,1-2H3
InChIKeyOTWQXMKFMYWGDA-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.79
LogP ≤ 54.78
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 2-chloro-N-heptan-2-ylthiophen-3-amine?
The IUPAC name of 2-chloro-N-heptan-2-ylthiophen-3-amine (CID 57297433) is 2-chloro-N-heptan-2-ylthiophen-3-amine.
What is the SMILES notation for 2-chloro-N-heptan-2-ylthiophen-3-amine?
The canonical SMILES for 2-chloro-N-heptan-2-ylthiophen-3-amine is CCCCCC(C)Nc1ccsc1Cl.
What is the InChIKey of 2-chloro-N-heptan-2-ylthiophen-3-amine?
The InChIKey is OTWQXMKFMYWGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNS/c1-3-4-5-6-9(2)13-10-7-8-14-11(10)12/h7-9,13H,3-6H2,1-2H3.
What are the key properties of 2-chloro-N-heptan-2-ylthiophen-3-amine?
2-chloro-N-heptan-2-ylthiophen-3-amine has a molecular weight of 231.79 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-heptan-2-ylthiophen-3-amine is sourced from PubChem (CID 57297433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).