2-[3-[8-[3-(2-aminoethyl)phenyl]dibenzothiophen-2-yl]phenyl]ethanamine

C28H26N2S — CID 44633459

IUPAC2-[3-[8-[3-(2-aminoethyl)phenyl]dibenzothiophen-2-yl]phenyl]ethanamine
SMILESNCCc1cccc(-c2ccc3sc4ccc(-c5cccc(CCN)c5)cc4c3c2)c1
InChIInChI=1S/C28H26N2S/c29-13-11-19-3-1-5-21(15-19)23-7-9-27-25(17-23)26-18-24(8-10-28(26)31-27)22-6-2-4-20(16-22)12-14-30/h1-10,15-18H,11-14,29-30H2
InChIKeyHCHBOCQSMHHVJO-UHFFFAOYSA-N
MW422.60 g/mol
LogP6.39
Rot. Bonds6

About 2-[3-[8-[3-(2-aminoethyl)phenyl]dibenzothiophen-2-yl]phenyl]ethanamine

2-[3-[8-[3-(2-aminoethyl)phenyl]dibenzothiophen-2-yl]phenyl]ethanamine (PubChem CID 44633459) has the molecular formula C28H26N2S and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-[3-[8-[3-(2-aminoethyl)phenyl]dibenzothiophen-2-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-[8-[3-(2-aminoethyl)phenyl]dibenzothiophen-2-yl]phenyl]ethanamine
PubChem CID44633459
Molecular FormulaC28H26N2S
Molecular Weight422.60 g/mol
Exact Mass422.18
IUPAC Name2-[3-[8-[3-(2-aminoethyl)phenyl]dibenzothiophen-2-yl]phenyl]ethanamine
SMILESNCCc1cccc(-c2ccc3sc4ccc(-c5cccc(CCN)c5)cc4c3c2)c1
InChIInChI=1S/C28H26N2S/c29-13-11-19-3-1-5-21(15-19)23-7-9-27-25(17-23)26-18-24(8-10-28(26)31-27)22-6-2-4-20(16-22)12-14-30/h1-10,15-18H,11-14,29-30H2
InChIKeyHCHBOCQSMHHVJO-UHFFFAOYSA-N
XLogP6.39
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-[3-(2-aminoethyl)phenyl]dibenzothiophen-2-yl]phenyl]ethanamine?
The IUPAC name of 2-[3-[8-[3-(2-aminoethyl)phenyl]dibenzothiophen-2-yl]phenyl]ethanamine (CID 44633459) is 2-[3-[8-[3-(2-aminoethyl)phenyl]dibenzothiophen-2-yl]phenyl]ethanamine.
What is the SMILES notation for 2-[3-[8-[3-(2-aminoethyl)phenyl]dibenzothiophen-2-yl]phenyl]ethanamine?
The canonical SMILES for 2-[3-[8-[3-(2-aminoethyl)phenyl]dibenzothiophen-2-yl]phenyl]ethanamine is NCCc1cccc(-c2ccc3sc4ccc(-c5cccc(CCN)c5)cc4c3c2)c1.
What is the InChIKey of 2-[3-[8-[3-(2-aminoethyl)phenyl]dibenzothiophen-2-yl]phenyl]ethanamine?
The InChIKey is HCHBOCQSMHHVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2S/c29-13-11-19-3-1-5-21(15-19)23-7-9-27-25(17-23)26-18-24(8-10-28(26)31-27)22-6-2-4-20(16-22)12-14-30/h1-10,15-18H,11-14,29-30H2.
What are the key properties of 2-[3-[8-[3-(2-aminoethyl)phenyl]dibenzothiophen-2-yl]phenyl]ethanamine?
2-[3-[8-[3-(2-aminoethyl)phenyl]dibenzothiophen-2-yl]phenyl]ethanamine has a molecular weight of 422.60 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-[3-(2-aminoethyl)phenyl]dibenzothiophen-2-yl]phenyl]ethanamine is sourced from PubChem (CID 44633459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).