(1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine

C15H18N2S — CID 81409534

IUPAC(1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine
SMILESC[C@@H](NCCSc1ccccc1)c1ccncc1
InChIInChI=1S/C15H18N2S/c1-13(14-7-9-16-10-8-14)17-11-12-18-15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3/t13-/m1/s1
InChIKeySMFAMRLFEHTCPP-CYBMUJFWSA-N
MW258.39 g/mol
LogP3.52
Rot. Bonds6

About (1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine

(1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine (PubChem CID 81409534) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is (1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine.

Molecular Properties

Compound Name(1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine
PubChem CID81409534
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name(1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine
SMILESC[C@@H](NCCSc1ccccc1)c1ccncc1
InChIInChI=1S/C15H18N2S/c1-13(14-7-9-16-10-8-14)17-11-12-18-15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3/t13-/m1/s1
InChIKeySMFAMRLFEHTCPP-CYBMUJFWSA-N
XLogP3.52
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.52
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 (1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine?
The IUPAC name of (1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine (CID 81409534) is (1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine.
What is the SMILES notation for (1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine?
The canonical SMILES for (1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine is C[C@@H](NCCSc1ccccc1)c1ccncc1.
What is the InChIKey of (1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine?
The InChIKey is SMFAMRLFEHTCPP-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18N2S/c1-13(14-7-9-16-10-8-14)17-11-12-18-15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3/t13-/m1/s1.
What are the key properties of (1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine?
(1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine has a molecular weight of 258.39 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine is sourced from PubChem (CID 81409534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).