3-[3-[8-[3-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine

C30H30N2S — CID 44610643

IUPAC3-[3-[8-[3-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine
SMILESNCCCc1cccc(-c2ccc3sc4ccc(-c5cccc(CCCN)c5)cc4c3c2)c1
InChIInChI=1S/C30H30N2S/c31-15-3-7-21-5-1-9-23(17-21)25-11-13-29-27(19-25)28-20-26(12-14-30(28)33-29)24-10-2-6-22(18-24)8-4-16-32/h1-2,5-6,9-14,17-20H,3-4,7-8,15-16,31-32H2
InChIKeyOBYPIYHWFDIYEN-UHFFFAOYSA-N
MW450.65 g/mol
LogP7.17
Rot. Bonds8

About 3-[3-[8-[3-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine

3-[3-[8-[3-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine (PubChem CID 44610643) has the molecular formula C30H30N2S and a molecular weight of 450.65 g/mol. Its IUPAC name is 3-[3-[8-[3-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[8-[3-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine
PubChem CID44610643
Molecular FormulaC30H30N2S
Molecular Weight450.65 g/mol
Exact Mass450.21
IUPAC Name3-[3-[8-[3-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine
SMILESNCCCc1cccc(-c2ccc3sc4ccc(-c5cccc(CCCN)c5)cc4c3c2)c1
InChIInChI=1S/C30H30N2S/c31-15-3-7-21-5-1-9-23(17-21)25-11-13-29-27(19-25)28-20-26(12-14-30(28)33-29)24-10-2-6-22(18-24)8-4-16-32/h1-2,5-6,9-14,17-20H,3-4,7-8,15-16,31-32H2
InChIKeyOBYPIYHWFDIYEN-UHFFFAOYSA-N
XLogP7.17
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[8-[3-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine?
The IUPAC name of 3-[3-[8-[3-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine (CID 44610643) is 3-[3-[8-[3-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine.
What is the SMILES notation for 3-[3-[8-[3-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine?
The canonical SMILES for 3-[3-[8-[3-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine is NCCCc1cccc(-c2ccc3sc4ccc(-c5cccc(CCCN)c5)cc4c3c2)c1.
What is the InChIKey of 3-[3-[8-[3-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine?
The InChIKey is OBYPIYHWFDIYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2S/c31-15-3-7-21-5-1-9-23(17-21)25-11-13-29-27(19-25)28-20-26(12-14-30(28)33-29)24-10-2-6-22(18-24)8-4-16-32/h1-2,5-6,9-14,17-20H,3-4,7-8,15-16,31-32H2.
What are the key properties of 3-[3-[8-[3-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine?
3-[3-[8-[3-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine has a molecular weight of 450.65 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[8-[3-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine is sourced from PubChem (CID 44610643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).