9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate

C25H41BrN2O3 — CID 70534716

IUPAC9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate
SMILESCCNC(c1cc(C(=O)OCCCCCCCCCO)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C25H41BrN2O3/c1-2-28-24(19-13-9-8-10-14-19)21-17-20(18-22(26)23(21)27)25(30)31-16-12-7-5-3-4-6-11-15-29/h17-19,24,28-29H,2-16,27H2,1H3
InChIKeyKWPRWIAXBZPOGE-UHFFFAOYSA-N
MW497.52 g/mol
LogP6.14
Rot. Bonds14

About 9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate

9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate (PubChem CID 70534716) has the molecular formula C25H41BrN2O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is 9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate.

Molecular Properties

Compound Name9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate
PubChem CID70534716
Molecular FormulaC25H41BrN2O3
Molecular Weight497.52 g/mol
Exact Mass496.23
IUPAC Name9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate
SMILESCCNC(c1cc(C(=O)OCCCCCCCCCO)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C25H41BrN2O3/c1-2-28-24(19-13-9-8-10-14-19)21-17-20(18-22(26)23(21)27)25(30)31-16-12-7-5-3-4-6-11-15-29/h17-19,24,28-29H,2-16,27H2,1H3
InChIKeyKWPRWIAXBZPOGE-UHFFFAOYSA-N
XLogP6.14
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate?
The IUPAC name of 9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate (CID 70534716) is 9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate.
What is the SMILES notation for 9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate?
The canonical SMILES for 9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate is CCNC(c1cc(C(=O)OCCCCCCCCCO)cc(Br)c1N)C1CCCCC1.
What is the InChIKey of 9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate?
The InChIKey is KWPRWIAXBZPOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41BrN2O3/c1-2-28-24(19-13-9-8-10-14-19)21-17-20(18-22(26)23(21)27)25(30)31-16-12-7-5-3-4-6-11-15-29/h17-19,24,28-29H,2-16,27H2,1H3.
What are the key properties of 9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate?
9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate has a molecular weight of 497.52 g/mol, XLogP of 6.14, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate is sourced from PubChem (CID 70534716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).