2-[3-[[3-(2-aminoethyl)phenyl]disulfanyl]phenyl]ethanamine

C16H20N2S2 — CID 57001388

IUPAC2-[3-[[3-(2-aminoethyl)phenyl]disulfanyl]phenyl]ethanamine
SMILESNCCc1cccc(SSc2cccc(CCN)c2)c1
InChIInChI=1S/C16H20N2S2/c17-9-7-13-3-1-5-15(11-13)19-20-16-6-2-4-14(12-16)8-10-18/h1-6,11-12H,7-10,17-18H2
InChIKeyLZAUQHGXBKAOTM-UHFFFAOYSA-N
MW304.48 g/mol
LogP3.49
Rot. Bonds7

About 2-[3-[[3-(2-aminoethyl)phenyl]disulfanyl]phenyl]ethanamine

2-[3-[[3-(2-aminoethyl)phenyl]disulfanyl]phenyl]ethanamine (PubChem CID 57001388) has the molecular formula C16H20N2S2 and a molecular weight of 304.48 g/mol. Its IUPAC name is 2-[3-[[3-(2-aminoethyl)phenyl]disulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-[[3-(2-aminoethyl)phenyl]disulfanyl]phenyl]ethanamine
PubChem CID57001388
Molecular FormulaC16H20N2S2
Molecular Weight304.48 g/mol
Exact Mass304.11
IUPAC Name2-[3-[[3-(2-aminoethyl)phenyl]disulfanyl]phenyl]ethanamine
SMILESNCCc1cccc(SSc2cccc(CCN)c2)c1
InChIInChI=1S/C16H20N2S2/c17-9-7-13-3-1-5-15(11-13)19-20-16-6-2-4-14(12-16)8-10-18/h1-6,11-12H,7-10,17-18H2
InChIKeyLZAUQHGXBKAOTM-UHFFFAOYSA-N
XLogP3.49
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(2-aminoethyl)phenyl]disulfanyl]phenyl]ethanamine?
The IUPAC name of 2-[3-[[3-(2-aminoethyl)phenyl]disulfanyl]phenyl]ethanamine (CID 57001388) is 2-[3-[[3-(2-aminoethyl)phenyl]disulfanyl]phenyl]ethanamine.
What is the SMILES notation for 2-[3-[[3-(2-aminoethyl)phenyl]disulfanyl]phenyl]ethanamine?
The canonical SMILES for 2-[3-[[3-(2-aminoethyl)phenyl]disulfanyl]phenyl]ethanamine is NCCc1cccc(SSc2cccc(CCN)c2)c1.
What is the InChIKey of 2-[3-[[3-(2-aminoethyl)phenyl]disulfanyl]phenyl]ethanamine?
The InChIKey is LZAUQHGXBKAOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S2/c17-9-7-13-3-1-5-15(11-13)19-20-16-6-2-4-14(12-16)8-10-18/h1-6,11-12H,7-10,17-18H2.
What are the key properties of 2-[3-[[3-(2-aminoethyl)phenyl]disulfanyl]phenyl]ethanamine?
2-[3-[[3-(2-aminoethyl)phenyl]disulfanyl]phenyl]ethanamine has a molecular weight of 304.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(2-aminoethyl)phenyl]disulfanyl]phenyl]ethanamine is sourced from PubChem (CID 57001388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).