propan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate

C17H19ClN2O2 — CID 100646799

IUPACpropan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate
SMILESCc1ccc(Nc2ccc(N)cc2C(=O)OC(C)C)cc1Cl
InChIInChI=1S/C17H19ClN2O2/c1-10(2)22-17(21)14-8-12(19)5-7-16(14)20-13-6-4-11(3)15(18)9-13/h4-10,20H,19H2,1-3H3
InChIKeyXOJYYVCVKBMABP-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.54
Rot. Bonds4

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

propan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate (PubChem CID 100646799) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is propan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate
PubChem CID100646799
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Namepropan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate
SMILESCc1ccc(Nc2ccc(N)cc2C(=O)OC(C)C)cc1Cl
InChIInChI=1S/C17H19ClN2O2/c1-10(2)22-17(21)14-8-12(19)5-7-16(14)20-13-6-4-11(3)15(18)9-13/h4-10,20H,19H2,1-3H3
InChIKeyXOJYYVCVKBMABP-UHFFFAOYSA-N
XLogP4.54
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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
propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 100646777
propan-2-yl 5-amino-2-(3-chloroanilino)benzoate
CID 100645280
methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate
CID 107615632
5-amino-2-(3-chloro-4-methoxyanilino)-N-propan-2-ylbenzamide
CID 100650292
ethyl 5-amino-2-(4-chloroanilino)benzoate
CID 61306369
ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate
CID 63423036
5-amino-2-(3,4-dimethylanilino)benzamide
CID 61307817
propan-2-yl 3-(3-chloro-4-methylanilino)quinoxaline-2-carboxylate
CID 50765149
propan-2-yl 5-amino-2-(butylamino)benzoate
CID 100638483
ethyl 5-amino-2-(4-ethylanilino)benzoate
CID 63425348
methyl 5-amino-2-(4-methoxyanilino)benzoate
CID 21438625

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate?
The IUPAC name of propan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate (CID 100646799) is propan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate.
What is the SMILES notation for propan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate?
The canonical SMILES for propan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate is Cc1ccc(Nc2ccc(N)cc2C(=O)OC(C)C)cc1Cl.
What is the InChIKey of propan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate?
The InChIKey is XOJYYVCVKBMABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-10(2)22-17(21)14-8-12(19)5-7-16(14)20-13-6-4-11(3)15(18)9-13/h4-10,20H,19H2,1-3H3.
What are the key properties of propan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate?
propan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate has a molecular weight of 318.80 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate is sourced from PubChem (CID 100646799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).