2-[5-bromo-6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-amine

C23H32BrNO — CID 67414258

IUPAC2-[5-bromo-6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-amine
SMILESCC(C)(N)c1ccc2c(Br)c(OC3CCC(C(C)(C)C)CC3)ccc2c1
InChIInChI=1S/C23H32BrNO/c1-22(2,3)16-7-10-18(11-8-16)26-20-13-6-15-14-17(23(4,5)25)9-12-19(15)21(20)24/h6,9,12-14,16,18H,7-8,10-11,25H2,1-5H3
InChIKeyJVSDFPIVUHSBNT-UHFFFAOYSA-N
MW418.42 g/mol
LogP6.78
Rot. Bonds3

About 2-[5-bromo-6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-amine

2-[5-bromo-6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-amine (PubChem CID 67414258) has the molecular formula C23H32BrNO and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[5-bromo-6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-amine.

Molecular Properties

Compound Name2-[5-bromo-6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-amine
PubChem CID67414258
Molecular FormulaC23H32BrNO
Molecular Weight418.42 g/mol
Exact Mass417.17
IUPAC Name2-[5-bromo-6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-amine
SMILESCC(C)(N)c1ccc2c(Br)c(OC3CCC(C(C)(C)C)CC3)ccc2c1
InChIInChI=1S/C23H32BrNO/c1-22(2,3)16-7-10-18(11-8-16)26-20-13-6-15-14-17(23(4,5)25)9-12-19(15)21(20)24/h6,9,12-14,16,18H,7-8,10-11,25H2,1-5H3
InChIKeyJVSDFPIVUHSBNT-UHFFFAOYSA-N
XLogP6.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-amine?
The IUPAC name of 2-[5-bromo-6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-amine (CID 67414258) is 2-[5-bromo-6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-amine.
What is the SMILES notation for 2-[5-bromo-6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-amine?
The canonical SMILES for 2-[5-bromo-6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-amine is CC(C)(N)c1ccc2c(Br)c(OC3CCC(C(C)(C)C)CC3)ccc2c1.
What is the InChIKey of 2-[5-bromo-6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-amine?
The InChIKey is JVSDFPIVUHSBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrNO/c1-22(2,3)16-7-10-18(11-8-16)26-20-13-6-15-14-17(23(4,5)25)9-12-19(15)21(20)24/h6,9,12-14,16,18H,7-8,10-11,25H2,1-5H3.
What are the key properties of 2-[5-bromo-6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-amine?
2-[5-bromo-6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-amine has a molecular weight of 418.42 g/mol, XLogP of 6.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-amine is sourced from PubChem (CID 67414258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).