N-[1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethyl]propan-1-amine

C15H23ClN2S — CID 62909007

IUPACN-[1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(N2CCSCC2)c(Cl)c1
InChIInChI=1S/C15H23ClN2S/c1-3-6-17-12(2)13-4-5-15(14(16)11-13)18-7-9-19-10-8-18/h4-5,11-12,17H,3,6-10H2,1-2H3
InChIKeyBQTICCLIXNRFDB-UHFFFAOYSA-N
MW298.88 g/mol
LogP3.95
Rot. Bonds5

About N-[1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethyl]propan-1-amine

N-[1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethyl]propan-1-amine (PubChem CID 62909007) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is N-[1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethyl]propan-1-amine
PubChem CID62909007
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC NameN-[1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(N2CCSCC2)c(Cl)c1
InChIInChI=1S/C15H23ClN2S/c1-3-6-17-12(2)13-4-5-15(14(16)11-13)18-7-9-19-10-8-18/h4-5,11-12,17H,3,6-10H2,1-2H3
InChIKeyBQTICCLIXNRFDB-UHFFFAOYSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethyl]propan-1-amine (CID 62909007) is N-[1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethyl]propan-1-amine is CCCNC(C)c1ccc(N2CCSCC2)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethyl]propan-1-amine?
The InChIKey is BQTICCLIXNRFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-3-6-17-12(2)13-4-5-15(14(16)11-13)18-7-9-19-10-8-18/h4-5,11-12,17H,3,6-10H2,1-2H3.
What are the key properties of N-[1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethyl]propan-1-amine?
N-[1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethyl]propan-1-amine has a molecular weight of 298.88 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 62909007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).