dodecyl 3-amino-4-chlorobenzoate

C19H30ClNO2 — CID 11035192

IUPACdodecyl 3-amino-4-chlorobenzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C19H30ClNO2/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(22)16-12-13-17(20)18(21)15-16/h12-13,15H,2-11,14,21H2,1H3
InChIKeyPFDZHCMFQQMXSB-UHFFFAOYSA-N
MW339.91 g/mol
LogP6.00
Rot. Bonds12

About dodecyl 3-amino-4-chlorobenzoate

dodecyl 3-amino-4-chlorobenzoate (PubChem CID 11035192) has the molecular formula C19H30ClNO2 and a molecular weight of 339.91 g/mol. Its IUPAC name is dodecyl 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Namedodecyl 3-amino-4-chlorobenzoate
PubChem CID11035192
Molecular FormulaC19H30ClNO2
Molecular Weight339.91 g/mol
Exact Mass339.20
IUPAC Namedodecyl 3-amino-4-chlorobenzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C19H30ClNO2/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(22)16-12-13-17(20)18(21)15-16/h12-13,15H,2-11,14,21H2,1H3
InChIKeyPFDZHCMFQQMXSB-UHFFFAOYSA-N
XLogP6.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.91
LogP ≤ 56.00
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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Frequently Asked Questions

What is the IUPAC name of dodecyl 3-amino-4-chlorobenzoate?
The IUPAC name of dodecyl 3-amino-4-chlorobenzoate (CID 11035192) is dodecyl 3-amino-4-chlorobenzoate.
What is the SMILES notation for dodecyl 3-amino-4-chlorobenzoate?
The canonical SMILES for dodecyl 3-amino-4-chlorobenzoate is CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of dodecyl 3-amino-4-chlorobenzoate?
The InChIKey is PFDZHCMFQQMXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClNO2/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(22)16-12-13-17(20)18(21)15-16/h12-13,15H,2-11,14,21H2,1H3.
What are the key properties of dodecyl 3-amino-4-chlorobenzoate?
dodecyl 3-amino-4-chlorobenzoate has a molecular weight of 339.91 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-amino-4-chlorobenzoate is sourced from PubChem (CID 11035192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).