propyl 3-amino-5-chloro-4-(dimethylamino)benzoate

C12H17ClN2O2 — CID 56772615

IUPACpropyl 3-amino-5-chloro-4-(dimethylamino)benzoate
SMILESCCCOC(=O)c1cc(N)c(N(C)C)c(Cl)c1
InChIInChI=1S/C12H17ClN2O2/c1-4-5-17-12(16)8-6-9(13)11(15(2)3)10(14)7-8/h6-7H,4-5,14H2,1-3H3
InChIKeyXVFWJNPKYHJUTQ-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.56
Rot. Bonds4

About propyl 3-amino-5-chloro-4-(dimethylamino)benzoate

propyl 3-amino-5-chloro-4-(dimethylamino)benzoate (PubChem CID 56772615) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is propyl 3-amino-5-chloro-4-(dimethylamino)benzoate.

Molecular Properties

Compound Namepropyl 3-amino-5-chloro-4-(dimethylamino)benzoate
PubChem CID56772615
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Namepropyl 3-amino-5-chloro-4-(dimethylamino)benzoate
SMILESCCCOC(=O)c1cc(N)c(N(C)C)c(Cl)c1
InChIInChI=1S/C12H17ClN2O2/c1-4-5-17-12(16)8-6-9(13)11(15(2)3)10(14)7-8/h6-7H,4-5,14H2,1-3H3
InChIKeyXVFWJNPKYHJUTQ-UHFFFAOYSA-N
XLogP2.56
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-amino-4,5-dichlorobenzoate
CID 56828506
octyl 3-amino-4,5-dichlorobenzoate
CID 63446891
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
propyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295205
propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274
2-fluoroethyl 3-amino-4,5-dichlorobenzoate
CID 80695464
propyl 3-amino-4-fluorobenzoate
CID 60834719
2-ethoxyethyl 4-amino-3,5-dichlorobenzoate
CID 82706147
2-propoxyethyl 3-amino-4-(dimethylamino)benzoate
CID 63685987
propyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate
CID 70543832
propyl 3,4,5-trihydroxybenzoate
CID 4947
dipropyl 5-iodobenzene-1,3-dicarboxylate
CID 125479527

Frequently Asked Questions

What is the IUPAC name of propyl 3-amino-5-chloro-4-(dimethylamino)benzoate?
The IUPAC name of propyl 3-amino-5-chloro-4-(dimethylamino)benzoate (CID 56772615) is propyl 3-amino-5-chloro-4-(dimethylamino)benzoate.
What is the SMILES notation for propyl 3-amino-5-chloro-4-(dimethylamino)benzoate?
The canonical SMILES for propyl 3-amino-5-chloro-4-(dimethylamino)benzoate is CCCOC(=O)c1cc(N)c(N(C)C)c(Cl)c1.
What is the InChIKey of propyl 3-amino-5-chloro-4-(dimethylamino)benzoate?
The InChIKey is XVFWJNPKYHJUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-4-5-17-12(16)8-6-9(13)11(15(2)3)10(14)7-8/h6-7H,4-5,14H2,1-3H3.
What are the key properties of propyl 3-amino-5-chloro-4-(dimethylamino)benzoate?
propyl 3-amino-5-chloro-4-(dimethylamino)benzoate has a molecular weight of 256.73 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-amino-5-chloro-4-(dimethylamino)benzoate is sourced from PubChem (CID 56772615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).