2-(dimethylamino)ethyl 3-chloro-4-(octylamino)benzoate

C19H31ClN2O2 — CID 57400889

IUPAC2-(dimethylamino)ethyl 3-chloro-4-(octylamino)benzoate
SMILESCCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1Cl
InChIInChI=1S/C19H31ClN2O2/c1-4-5-6-7-8-9-12-21-18-11-10-16(15-17(18)20)19(23)24-14-13-22(2)3/h10-11,15,21H,4-9,12-14H2,1-3H3
InChIKeyJRXGHSYOQKJCIH-UHFFFAOYSA-N
MW354.92 g/mol
LogP4.83
Rot. Bonds12

About 2-(dimethylamino)ethyl 3-chloro-4-(octylamino)benzoate

2-(dimethylamino)ethyl 3-chloro-4-(octylamino)benzoate (PubChem CID 57400889) has the molecular formula C19H31ClN2O2 and a molecular weight of 354.92 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-chloro-4-(octylamino)benzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-chloro-4-(octylamino)benzoate
PubChem CID57400889
Molecular FormulaC19H31ClN2O2
Molecular Weight354.92 g/mol
Exact Mass354.21
IUPAC Name2-(dimethylamino)ethyl 3-chloro-4-(octylamino)benzoate
SMILESCCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1Cl
InChIInChI=1S/C19H31ClN2O2/c1-4-5-6-7-8-9-12-21-18-11-10-16(15-17(18)20)19(23)24-14-13-22(2)3/h10-11,15,21H,4-9,12-14H2,1-3H3
InChIKeyJRXGHSYOQKJCIH-UHFFFAOYSA-N
XLogP4.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.92
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-chloro-4-(octylamino)benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 3-chloro-4-(octylamino)benzoate (CID 57400889) is 2-(dimethylamino)ethyl 3-chloro-4-(octylamino)benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-chloro-4-(octylamino)benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-chloro-4-(octylamino)benzoate is CCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1Cl.
What is the InChIKey of 2-(dimethylamino)ethyl 3-chloro-4-(octylamino)benzoate?
The InChIKey is JRXGHSYOQKJCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN2O2/c1-4-5-6-7-8-9-12-21-18-11-10-16(15-17(18)20)19(23)24-14-13-22(2)3/h10-11,15,21H,4-9,12-14H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 3-chloro-4-(octylamino)benzoate?
2-(dimethylamino)ethyl 3-chloro-4-(octylamino)benzoate has a molecular weight of 354.92 g/mol, XLogP of 4.83, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-chloro-4-(octylamino)benzoate is sourced from PubChem (CID 57400889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).