N-[[4-(2-chloro-4-methylphenyl)piperidin-1-yl]methylsulfanyl]ethanamine

C15H23ClN2S — CID 155709819

IUPACN-[[4-(2-chloro-4-methylphenyl)piperidin-1-yl]methylsulfanyl]ethanamine
SMILESCCNSCN1CCC(c2ccc(C)cc2Cl)CC1
InChIInChI=1S/C15H23ClN2S/c1-3-17-19-11-18-8-6-13(7-9-18)14-5-4-12(2)10-15(14)16/h4-5,10,13,17H,3,6-9,11H2,1-2H3
InChIKeyGRWYFKULQRZXTG-UHFFFAOYSA-N
MW298.88 g/mol
LogP4.04
Rot. Bonds5

About N-[[4-(2-chloro-4-methylphenyl)piperidin-1-yl]methylsulfanyl]ethanamine

N-[[4-(2-chloro-4-methylphenyl)piperidin-1-yl]methylsulfanyl]ethanamine (PubChem CID 155709819) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is N-[[4-(2-chloro-4-methylphenyl)piperidin-1-yl]methylsulfanyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(2-chloro-4-methylphenyl)piperidin-1-yl]methylsulfanyl]ethanamine
PubChem CID155709819
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC NameN-[[4-(2-chloro-4-methylphenyl)piperidin-1-yl]methylsulfanyl]ethanamine
SMILESCCNSCN1CCC(c2ccc(C)cc2Cl)CC1
InChIInChI=1S/C15H23ClN2S/c1-3-17-19-11-18-8-6-13(7-9-18)14-5-4-12(2)10-15(14)16/h4-5,10,13,17H,3,6-9,11H2,1-2H3
InChIKeyGRWYFKULQRZXTG-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloro-4-methylphenyl)piperidin-1-yl]methylsulfanyl]ethanamine?
The IUPAC name of N-[[4-(2-chloro-4-methylphenyl)piperidin-1-yl]methylsulfanyl]ethanamine (CID 155709819) is N-[[4-(2-chloro-4-methylphenyl)piperidin-1-yl]methylsulfanyl]ethanamine.
What is the SMILES notation for N-[[4-(2-chloro-4-methylphenyl)piperidin-1-yl]methylsulfanyl]ethanamine?
The canonical SMILES for N-[[4-(2-chloro-4-methylphenyl)piperidin-1-yl]methylsulfanyl]ethanamine is CCNSCN1CCC(c2ccc(C)cc2Cl)CC1.
What is the InChIKey of N-[[4-(2-chloro-4-methylphenyl)piperidin-1-yl]methylsulfanyl]ethanamine?
The InChIKey is GRWYFKULQRZXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-3-17-19-11-18-8-6-13(7-9-18)14-5-4-12(2)10-15(14)16/h4-5,10,13,17H,3,6-9,11H2,1-2H3.
What are the key properties of N-[[4-(2-chloro-4-methylphenyl)piperidin-1-yl]methylsulfanyl]ethanamine?
N-[[4-(2-chloro-4-methylphenyl)piperidin-1-yl]methylsulfanyl]ethanamine has a molecular weight of 298.88 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloro-4-methylphenyl)piperidin-1-yl]methylsulfanyl]ethanamine is sourced from PubChem (CID 155709819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).