1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-2-amine

C13H22N2S — CID 44613328

IUPAC1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(SCCN(C)C)cc1
InChIInChI=1S/C13H22N2S/c1-11(14)10-12-4-6-13(7-5-12)16-9-8-15(2)3/h4-7,11H,8-10,14H2,1-3H3
InChIKeyTWZJMUNEYGGMHD-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.23
Rot. Bonds6

About 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-2-amine

1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-2-amine (PubChem CID 44613328) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-2-amine
PubChem CID44613328
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(SCCN(C)C)cc1
InChIInChI=1S/C13H22N2S/c1-11(14)10-12-4-6-13(7-5-12)16-9-8-15(2)3/h4-7,11H,8-10,14H2,1-3H3
InChIKeyTWZJMUNEYGGMHD-UHFFFAOYSA-N
XLogP2.23
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-2-amine?
The IUPAC name of 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-2-amine (CID 44613328) is 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-2-amine.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-2-amine?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-2-amine is CC(N)Cc1ccc(SCCN(C)C)cc1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-2-amine?
The InChIKey is TWZJMUNEYGGMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-11(14)10-12-4-6-13(7-5-12)16-9-8-15(2)3/h4-7,11H,8-10,14H2,1-3H3.
What are the key properties of 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-2-amine?
1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-2-amine has a molecular weight of 238.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-2-amine is sourced from PubChem (CID 44613328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).