2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol

C23H30Cl3NO2 — CID 67531482

IUPAC2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol
SMILESCC(N)(CO)c1ccc2c(Cl)c(OC3CCC(C(C)(C)C)CC3)c(Cl)c(Cl)c2c1
InChIInChI=1S/C23H30Cl3NO2/c1-22(2,3)13-5-8-15(9-6-13)29-21-19(25)16-10-7-14(23(4,27)12-28)11-17(16)18(24)20(21)26/h7,10-11,13,15,28H,5-6,8-9,12,27H2,1-4H3
InChIKeySWKFTZOBRSRWKU-UHFFFAOYSA-N
MW458.86 g/mol
LogP6.95
Rot. Bonds4

About 2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol

2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol (PubChem CID 67531482) has the molecular formula C23H30Cl3NO2 and a molecular weight of 458.86 g/mol. Its IUPAC name is 2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol.

Molecular Properties

Compound Name2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol
PubChem CID67531482
Molecular FormulaC23H30Cl3NO2
Molecular Weight458.86 g/mol
Exact Mass457.13
IUPAC Name2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol
SMILESCC(N)(CO)c1ccc2c(Cl)c(OC3CCC(C(C)(C)C)CC3)c(Cl)c(Cl)c2c1
InChIInChI=1S/C23H30Cl3NO2/c1-22(2,3)13-5-8-15(9-6-13)29-21-19(25)16-10-7-14(23(4,27)12-28)11-17(16)18(24)20(21)26/h7,10-11,13,15,28H,5-6,8-9,12,27H2,1-4H3
InChIKeySWKFTZOBRSRWKU-UHFFFAOYSA-N
XLogP6.95
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.86
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol with MolForge

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Related Compounds

(R)-4-(6-(trans-4-tert-butylcyclohexyloxy)-5,7,8-trichloronaphthalen-2-yl)-4-methyloxazolidin-2-one
CID 67414005
4-[6-(4-Tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one
CID 67414006
(R)-2-amino-2-(6-(trans-4-tert-butylcyclohexyloxy)-5-chloronaphthalen-2-yl)propan-1-ol
CID 67414244
2-[6-(4-Tert-butylcyclohexyl)oxy-5-chloronaphthalen-2-yl]propan-2-amine
CID 67414520
(R)-2-amino-2-(6-(trans-4-tert-butylcyclohexyloxy)-5,7,8-trichloronaphthalen-2-yl)propan-1-ol
CID 67415242
2-Amino-2-[6-(4-tert-butylcyclohexyl)oxy-5-chloronaphthalen-2-yl]propan-1-ol
CID 67531685

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol?
The IUPAC name of 2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol (CID 67531482) is 2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol.
What is the SMILES notation for 2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol?
The canonical SMILES for 2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol is CC(N)(CO)c1ccc2c(Cl)c(OC3CCC(C(C)(C)C)CC3)c(Cl)c(Cl)c2c1.
What is the InChIKey of 2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol?
The InChIKey is SWKFTZOBRSRWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl3NO2/c1-22(2,3)13-5-8-15(9-6-13)29-21-19(25)16-10-7-14(23(4,27)12-28)11-17(16)18(24)20(21)26/h7,10-11,13,15,28H,5-6,8-9,12,27H2,1-4H3.
What are the key properties of 2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol?
2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol has a molecular weight of 458.86 g/mol, XLogP of 6.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol is sourced from PubChem (CID 67531482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).