4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfanylbenzene-1,2-diamine

C19H23N3O2S — CID 169210854

IUPAC4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfanylbenzene-1,2-diamine
SMILESNc1ccc(Sc2ccc(N3CCC4(CC3)OCCO4)cc2)cc1N
InChIInChI=1S/C19H23N3O2S/c20-17-6-5-16(13-18(17)21)25-15-3-1-14(2-4-15)22-9-7-19(8-10-22)23-11-12-24-19/h1-6,13H,7-12,20-21H2
InChIKeyCQDBWEZATKIXLI-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.35
Rot. Bonds3

About 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfanylbenzene-1,2-diamine

4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfanylbenzene-1,2-diamine (PubChem CID 169210854) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfanylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfanylbenzene-1,2-diamine
PubChem CID169210854
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfanylbenzene-1,2-diamine
SMILESNc1ccc(Sc2ccc(N3CCC4(CC3)OCCO4)cc2)cc1N
InChIInChI=1S/C19H23N3O2S/c20-17-6-5-16(13-18(17)21)25-15-3-1-14(2-4-15)22-9-7-19(8-10-22)23-11-12-24-19/h1-6,13H,7-12,20-21H2
InChIKeyCQDBWEZATKIXLI-UHFFFAOYSA-N
XLogP3.35
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfanylbenzene-1,2-diamine?
The IUPAC name of 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfanylbenzene-1,2-diamine (CID 169210854) is 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfanylbenzene-1,2-diamine.
What is the SMILES notation for 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfanylbenzene-1,2-diamine?
The canonical SMILES for 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfanylbenzene-1,2-diamine is Nc1ccc(Sc2ccc(N3CCC4(CC3)OCCO4)cc2)cc1N.
What is the InChIKey of 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfanylbenzene-1,2-diamine?
The InChIKey is CQDBWEZATKIXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c20-17-6-5-16(13-18(17)21)25-15-3-1-14(2-4-15)22-9-7-19(8-10-22)23-11-12-24-19/h1-6,13H,7-12,20-21H2.
What are the key properties of 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfanylbenzene-1,2-diamine?
4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfanylbenzene-1,2-diamine has a molecular weight of 357.48 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfanylbenzene-1,2-diamine is sourced from PubChem (CID 169210854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).