3-[4-[8-[4-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine

C30H30N2S — CID 44633456

IUPAC3-[4-[8-[4-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine
SMILESNCCCc1ccc(-c2ccc3sc4ccc(-c5ccc(CCCN)cc5)cc4c3c2)cc1
InChIInChI=1S/C30H30N2S/c31-17-1-3-21-5-9-23(10-6-21)25-13-15-29-27(19-25)28-20-26(14-16-30(28)33-29)24-11-7-22(8-12-24)4-2-18-32/h5-16,19-20H,1-4,17-18,31-32H2
InChIKeyKHZYYAWJPDPNRE-UHFFFAOYSA-N
MW450.65 g/mol
LogP7.17
Rot. Bonds8

About 3-[4-[8-[4-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine

3-[4-[8-[4-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine (PubChem CID 44633456) has the molecular formula C30H30N2S and a molecular weight of 450.65 g/mol. Its IUPAC name is 3-[4-[8-[4-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[8-[4-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine
PubChem CID44633456
Molecular FormulaC30H30N2S
Molecular Weight450.65 g/mol
Exact Mass450.21
IUPAC Name3-[4-[8-[4-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine
SMILESNCCCc1ccc(-c2ccc3sc4ccc(-c5ccc(CCCN)cc5)cc4c3c2)cc1
InChIInChI=1S/C30H30N2S/c31-17-1-3-21-5-9-23(10-6-21)25-13-15-29-27(19-25)28-20-26(14-16-30(28)33-29)24-11-7-22(8-12-24)4-2-18-32/h5-16,19-20H,1-4,17-18,31-32H2
InChIKeyKHZYYAWJPDPNRE-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-[4-[8-[4-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine?
The IUPAC name of 3-[4-[8-[4-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine (CID 44633456) is 3-[4-[8-[4-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine.
What is the SMILES notation for 3-[4-[8-[4-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine?
The canonical SMILES for 3-[4-[8-[4-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine is NCCCc1ccc(-c2ccc3sc4ccc(-c5ccc(CCCN)cc5)cc4c3c2)cc1.
What is the InChIKey of 3-[4-[8-[4-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine?
The InChIKey is KHZYYAWJPDPNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2S/c31-17-1-3-21-5-9-23(10-6-21)25-13-15-29-27(19-25)28-20-26(14-16-30(28)33-29)24-11-7-22(8-12-24)4-2-18-32/h5-16,19-20H,1-4,17-18,31-32H2.
What are the key properties of 3-[4-[8-[4-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine?
3-[4-[8-[4-(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-[4-[8-[4-(3-aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine is sourced from PubChem (CID 44633456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).