2,6-dichloro-4-(spiro[4.5]decan-8-ylamino)phenol

C16H21Cl2NO — CID 107679413

IUPAC2,6-dichloro-4-(spiro[4.5]decan-8-ylamino)phenol
SMILESOc1c(Cl)cc(NC2CCC3(CCCC3)CC2)cc1Cl
InChIInChI=1S/C16H21Cl2NO/c17-13-9-12(10-14(18)15(13)20)19-11-3-7-16(8-4-11)5-1-2-6-16/h9-11,19-20H,1-8H2
InChIKeyKTVVOYGYWBSHKL-UHFFFAOYSA-N
MW314.26 g/mol
LogP5.61
Rot. Bonds2

About 2,6-dichloro-4-(spiro[4.5]decan-8-ylamino)phenol

2,6-dichloro-4-(spiro[4.5]decan-8-ylamino)phenol (PubChem CID 107679413) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is 2,6-dichloro-4-(spiro[4.5]decan-8-ylamino)phenol.

Molecular Properties

Compound Name2,6-dichloro-4-(spiro[4.5]decan-8-ylamino)phenol
PubChem CID107679413
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name2,6-dichloro-4-(spiro[4.5]decan-8-ylamino)phenol
SMILESOc1c(Cl)cc(NC2CCC3(CCCC3)CC2)cc1Cl
InChIInChI=1S/C16H21Cl2NO/c17-13-9-12(10-14(18)15(13)20)19-11-3-7-16(8-4-11)5-1-2-6-16/h9-11,19-20H,1-8H2
InChIKeyKTVVOYGYWBSHKL-UHFFFAOYSA-N
XLogP5.61
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.26
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(spiro[4.5]decan-8-ylamino)phenol?
The IUPAC name of 2,6-dichloro-4-(spiro[4.5]decan-8-ylamino)phenol (CID 107679413) is 2,6-dichloro-4-(spiro[4.5]decan-8-ylamino)phenol.
What is the SMILES notation for 2,6-dichloro-4-(spiro[4.5]decan-8-ylamino)phenol?
The canonical SMILES for 2,6-dichloro-4-(spiro[4.5]decan-8-ylamino)phenol is Oc1c(Cl)cc(NC2CCC3(CCCC3)CC2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(spiro[4.5]decan-8-ylamino)phenol?
The InChIKey is KTVVOYGYWBSHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c17-13-9-12(10-14(18)15(13)20)19-11-3-7-16(8-4-11)5-1-2-6-16/h9-11,19-20H,1-8H2.
What are the key properties of 2,6-dichloro-4-(spiro[4.5]decan-8-ylamino)phenol?
2,6-dichloro-4-(spiro[4.5]decan-8-ylamino)phenol has a molecular weight of 314.26 g/mol, XLogP of 5.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(spiro[4.5]decan-8-ylamino)phenol is sourced from PubChem (CID 107679413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).