4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine

C22H33N3OS — CID 21451782

IUPAC4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine
SMILESCCCCN(CCCC)CCOc1cccc(Sc2ccc(N)c(N)c2)c1
InChIInChI=1S/C22H33N3OS/c1-3-5-12-25(13-6-4-2)14-15-26-18-8-7-9-19(16-18)27-20-10-11-21(23)22(24)17-20/h7-11,16-17H,3-6,12-15,23-24H2,1-2H3
InChIKeyPLCQZXBWKBZNBA-UHFFFAOYSA-N
MW387.59 g/mol
LogP5.28
Rot. Bonds12

About 4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine

4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine (PubChem CID 21451782) has the molecular formula C22H33N3OS and a molecular weight of 387.59 g/mol. Its IUPAC name is 4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine
PubChem CID21451782
Molecular FormulaC22H33N3OS
Molecular Weight387.59 g/mol
Exact Mass387.23
IUPAC Name4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine
SMILESCCCCN(CCCC)CCOc1cccc(Sc2ccc(N)c(N)c2)c1
InChIInChI=1S/C22H33N3OS/c1-3-5-12-25(13-6-4-2)14-15-26-18-8-7-9-19(16-18)27-20-10-11-21(23)22(24)17-20/h7-11,16-17H,3-6,12-15,23-24H2,1-2H3
InChIKeyPLCQZXBWKBZNBA-UHFFFAOYSA-N
XLogP5.28
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.59
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine?
The IUPAC name of 4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine (CID 21451782) is 4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine.
What is the SMILES notation for 4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine?
The canonical SMILES for 4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine is CCCCN(CCCC)CCOc1cccc(Sc2ccc(N)c(N)c2)c1.
What is the InChIKey of 4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine?
The InChIKey is PLCQZXBWKBZNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3OS/c1-3-5-12-25(13-6-4-2)14-15-26-18-8-7-9-19(16-18)27-20-10-11-21(23)22(24)17-20/h7-11,16-17H,3-6,12-15,23-24H2,1-2H3.
What are the key properties of 4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine?
4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine has a molecular weight of 387.59 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine is sourced from PubChem (CID 21451782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).