propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate

C17H19ClN2O2 — CID 100646777

IUPACpropyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
SMILESCCCOC(=O)c1cc(N)ccc1Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C17H19ClN2O2/c1-3-8-22-17(21)14-9-12(19)5-7-16(14)20-13-6-4-11(2)15(18)10-13/h4-7,9-10,20H,3,8,19H2,1-2H3
InChIKeyMGGALVZNUGWSQN-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.54
Rot. Bonds5

About propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate

propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate (PubChem CID 100646777) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate.

Molecular Properties

Compound Namepropyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
PubChem CID100646777
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Namepropyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
SMILESCCCOC(=O)c1cc(N)ccc1Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C17H19ClN2O2/c1-3-8-22-17(21)14-9-12(19)5-7-16(14)20-13-6-4-11(2)15(18)10-13/h4-7,9-10,20H,3,8,19H2,1-2H3
InChIKeyMGGALVZNUGWSQN-UHFFFAOYSA-N
XLogP4.54
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 61313670
propan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 100646799
ethyl 5-amino-2-(4-chloroanilino)benzoate
CID 61306369
ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate
CID 63423036
propyl 5-amino-2-(propylamino)benzoate
CID 100638070
propyl 5-amino-2-(methylamino)benzoate
CID 100637694
propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate
CID 100647977
propyl 5-amino-2-(ethylamino)benzoate
CID 100637868
ethyl 5-amino-2-(4-ethylanilino)benzoate
CID 63425348
methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate
CID 107615632
ethyl 5-amino-2-(3-methylanilino)benzoate
CID 61307109
ethyl 5-amino-2-(3-ethylanilino)benzoate
CID 63425793

Frequently Asked Questions

What is the IUPAC name of propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate?
The IUPAC name of propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate (CID 100646777) is propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate.
What is the SMILES notation for propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate?
The canonical SMILES for propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate is CCCOC(=O)c1cc(N)ccc1Nc1ccc(C)c(Cl)c1.
What is the InChIKey of propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate?
The InChIKey is MGGALVZNUGWSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-3-8-22-17(21)14-9-12(19)5-7-16(14)20-13-6-4-11(2)15(18)10-13/h4-7,9-10,20H,3,8,19H2,1-2H3.
What are the key properties of propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate?
propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate has a molecular weight of 318.80 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate is sourced from PubChem (CID 100646777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).