octyl 3-amino-4,5-dichlorobenzoate

C15H21Cl2NO2 — CID 63446891

IUPACoctyl 3-amino-4,5-dichlorobenzoate
SMILESCCCCCCCCOC(=O)c1cc(N)c(Cl)c(Cl)c1
InChIInChI=1S/C15H21Cl2NO2/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(17)13(18)10-11/h9-10H,2-8,18H2,1H3
InChIKeyOYWMUJVXTBZHMY-UHFFFAOYSA-N
MW318.24 g/mol
LogP5.09
Rot. Bonds8

About octyl 3-amino-4,5-dichlorobenzoate

octyl 3-amino-4,5-dichlorobenzoate (PubChem CID 63446891) has the molecular formula C15H21Cl2NO2 and a molecular weight of 318.24 g/mol. Its IUPAC name is octyl 3-amino-4,5-dichlorobenzoate.

Molecular Properties

Compound Nameoctyl 3-amino-4,5-dichlorobenzoate
PubChem CID63446891
Molecular FormulaC15H21Cl2NO2
Molecular Weight318.24 g/mol
Exact Mass317.09
IUPAC Nameoctyl 3-amino-4,5-dichlorobenzoate
SMILESCCCCCCCCOC(=O)c1cc(N)c(Cl)c(Cl)c1
InChIInChI=1S/C15H21Cl2NO2/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(17)13(18)10-11/h9-10H,2-8,18H2,1H3
InChIKeyOYWMUJVXTBZHMY-UHFFFAOYSA-N
XLogP5.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.24
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-amino-4,5-dichlorobenzoate
CID 56828506
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
pentyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382710
heptyl 3,4-dichlorobenzoate
CID 122397829
2-fluoroethyl 3-amino-4,5-dichlorobenzoate
CID 80695464
decyl 3,5-diaminobenzoate
CID 22501528
(3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate
CID 22908181
3-phenylpropyl 3-amino-4,5-dichlorobenzoate
CID 63450185
N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
CID 70451741
butyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382224
dodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate
CID 20514795

Frequently Asked Questions

What is the IUPAC name of octyl 3-amino-4,5-dichlorobenzoate?
The IUPAC name of octyl 3-amino-4,5-dichlorobenzoate (CID 63446891) is octyl 3-amino-4,5-dichlorobenzoate.
What is the SMILES notation for octyl 3-amino-4,5-dichlorobenzoate?
The canonical SMILES for octyl 3-amino-4,5-dichlorobenzoate is CCCCCCCCOC(=O)c1cc(N)c(Cl)c(Cl)c1.
What is the InChIKey of octyl 3-amino-4,5-dichlorobenzoate?
The InChIKey is OYWMUJVXTBZHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO2/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(17)13(18)10-11/h9-10H,2-8,18H2,1H3.
What are the key properties of octyl 3-amino-4,5-dichlorobenzoate?
octyl 3-amino-4,5-dichlorobenzoate has a molecular weight of 318.24 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-amino-4,5-dichlorobenzoate is sourced from PubChem (CID 63446891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).