9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate

C25H40BrClN2O2 — CID 20516233

IUPAC9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
SMILESCCC1(NCc2cc(C(=O)OCCCCCCCCCCl)cc(Br)c2N)CCCCC1
InChIInChI=1S/C25H40BrClN2O2/c1-2-25(13-9-8-10-14-25)29-19-21-17-20(18-22(26)23(21)28)24(30)31-16-12-7-5-3-4-6-11-15-27/h17-18,29H,2-16,19,28H2,1H3
InChIKeyYKOKLCIEAUZIMF-UHFFFAOYSA-N
MW515.96 g/mol
LogP7.36
Rot. Bonds14

About 9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate

9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate (PubChem CID 20516233) has the molecular formula C25H40BrClN2O2 and a molecular weight of 515.96 g/mol. Its IUPAC name is 9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate.

Molecular Properties

Compound Name9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
PubChem CID20516233
Molecular FormulaC25H40BrClN2O2
Molecular Weight515.96 g/mol
Exact Mass514.20
IUPAC Name9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
SMILESCCC1(NCc2cc(C(=O)OCCCCCCCCCCl)cc(Br)c2N)CCCCC1
InChIInChI=1S/C25H40BrClN2O2/c1-2-25(13-9-8-10-14-25)29-19-21-17-20(18-22(26)23(21)28)24(30)31-16-12-7-5-3-4-6-11-15-27/h17-18,29H,2-16,19,28H2,1H3
InChIKeyYKOKLCIEAUZIMF-UHFFFAOYSA-N
XLogP7.36
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.96
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate
CID 20516148
3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
CID 20516448
5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate
CID 20515993
6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
CID 20516125
5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate
CID 70532986
[4-(hydroxymethyl)phenyl]methyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
CID 70531395
6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516477
5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516059
5-chloropentyl 4-amino-3-bromo-5-[[methyl(propyl)amino]methyl]benzoate
CID 54226134
2-[benzyl-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
CID 70548837
[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-phenylethyl] 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
CID 70530823
2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate
CID 54032162

Frequently Asked Questions

What is the IUPAC name of 9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?
The IUPAC name of 9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate (CID 20516233) is 9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate.
What is the SMILES notation for 9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?
The canonical SMILES for 9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate is CCC1(NCc2cc(C(=O)OCCCCCCCCCCl)cc(Br)c2N)CCCCC1.
What is the InChIKey of 9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?
The InChIKey is YKOKLCIEAUZIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40BrClN2O2/c1-2-25(13-9-8-10-14-25)29-19-21-17-20(18-22(26)23(21)28)24(30)31-16-12-7-5-3-4-6-11-15-27/h17-18,29H,2-16,19,28H2,1H3.
What are the key properties of 9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?
9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate has a molecular weight of 515.96 g/mol, XLogP of 7.36, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate is sourced from PubChem (CID 20516233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).