(2R)-1-[4-(3-methylsulfanylpropyl)phenyl]propan-2-amine

C13H21NS — CID 91426327

IUPAC(2R)-1-[4-(3-methylsulfanylpropyl)phenyl]propan-2-amine
SMILESCSCCCc1ccc(C[C@@H](C)N)cc1
InChIInChI=1S/C13H21NS/c1-11(14)10-13-7-5-12(6-8-13)4-3-9-15-2/h5-8,11H,3-4,9-10,14H2,1-2H3/t11-/m1/s1
InChIKeyNBVDZVMNCRRCJV-LLVKDONJSA-N
MW223.38 g/mol
LogP2.87
Rot. Bonds6

About (2R)-1-[4-(3-methylsulfanylpropyl)phenyl]propan-2-amine

(2R)-1-[4-(3-methylsulfanylpropyl)phenyl]propan-2-amine (PubChem CID 91426327) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is (2R)-1-[4-(3-methylsulfanylpropyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(3-methylsulfanylpropyl)phenyl]propan-2-amine
PubChem CID91426327
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name(2R)-1-[4-(3-methylsulfanylpropyl)phenyl]propan-2-amine
SMILESCSCCCc1ccc(C[C@@H](C)N)cc1
InChIInChI=1S/C13H21NS/c1-11(14)10-13-7-5-12(6-8-13)4-3-9-15-2/h5-8,11H,3-4,9-10,14H2,1-2H3/t11-/m1/s1
InChIKeyNBVDZVMNCRRCJV-LLVKDONJSA-N
XLogP2.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 52.87
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 (2R)-1-[4-(3-methylsulfanylpropyl)phenyl]propan-2-amine?
The IUPAC name of (2R)-1-[4-(3-methylsulfanylpropyl)phenyl]propan-2-amine (CID 91426327) is (2R)-1-[4-(3-methylsulfanylpropyl)phenyl]propan-2-amine.
What is the SMILES notation for (2R)-1-[4-(3-methylsulfanylpropyl)phenyl]propan-2-amine?
The canonical SMILES for (2R)-1-[4-(3-methylsulfanylpropyl)phenyl]propan-2-amine is CSCCCc1ccc(C[C@@H](C)N)cc1.
What is the InChIKey of (2R)-1-[4-(3-methylsulfanylpropyl)phenyl]propan-2-amine?
The InChIKey is NBVDZVMNCRRCJV-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21NS/c1-11(14)10-13-7-5-12(6-8-13)4-3-9-15-2/h5-8,11H,3-4,9-10,14H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-1-[4-(3-methylsulfanylpropyl)phenyl]propan-2-amine?
(2R)-1-[4-(3-methylsulfanylpropyl)phenyl]propan-2-amine has a molecular weight of 223.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(3-methylsulfanylpropyl)phenyl]propan-2-amine is sourced from PubChem (CID 91426327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).