propyl 2-amino-5-propan-2-ylbenzoate

C13H19NO2 — CID 60835483

IUPACpropyl 2-amino-5-propan-2-ylbenzoate
SMILESCCCOC(=O)c1cc(C(C)C)ccc1N
InChIInChI=1S/C13H19NO2/c1-4-7-16-13(15)11-8-10(9(2)3)5-6-12(11)14/h5-6,8-9H,4,7,14H2,1-3H3
InChIKeyYARWETDDKHDSKP-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.96
Rot. Bonds4

About propyl 2-amino-5-propan-2-ylbenzoate

propyl 2-amino-5-propan-2-ylbenzoate (PubChem CID 60835483) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is propyl 2-amino-5-propan-2-ylbenzoate.

Molecular Properties

Compound Namepropyl 2-amino-5-propan-2-ylbenzoate
PubChem CID60835483
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namepropyl 2-amino-5-propan-2-ylbenzoate
SMILESCCCOC(=O)c1cc(C(C)C)ccc1N
InChIInChI=1S/C13H19NO2/c1-4-7-16-13(15)11-8-10(9(2)3)5-6-12(11)14/h5-6,8-9H,4,7,14H2,1-3H3
InChIKeyYARWETDDKHDSKP-UHFFFAOYSA-N
XLogP2.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propyl 2-amino-5-propan-2-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 2-amino-5-methoxybenzoate
CID 60837149
ethyl 2-amino-5-butan-2-ylbenzoate
CID 60836112
propyl 2-amino-5-(trifluoromethyl)benzoate
CID 66270281
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
2-amino-5-propan-2-ylbenzohydrazide
CID 162699356
ethyl 2-amino-5-(1-bromo-2-oxopropyl)benzoate
CID 134645418
propyl 2-amino-5-(2-methylsulfonylethyl)benzoate
CID 115326295
(4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate
CID 60644479
butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate
CID 101384340
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
propyl 2-amino-4-chlorobenzoate
CID 28690133
decyl 2-amino-5-methylbenzoate
CID 65455832

Frequently Asked Questions

What is the IUPAC name of propyl 2-amino-5-propan-2-ylbenzoate?
The IUPAC name of propyl 2-amino-5-propan-2-ylbenzoate (CID 60835483) is propyl 2-amino-5-propan-2-ylbenzoate.
What is the SMILES notation for propyl 2-amino-5-propan-2-ylbenzoate?
The canonical SMILES for propyl 2-amino-5-propan-2-ylbenzoate is CCCOC(=O)c1cc(C(C)C)ccc1N.
What is the InChIKey of propyl 2-amino-5-propan-2-ylbenzoate?
The InChIKey is YARWETDDKHDSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-7-16-13(15)11-8-10(9(2)3)5-6-12(11)14/h5-6,8-9H,4,7,14H2,1-3H3.
What are the key properties of propyl 2-amino-5-propan-2-ylbenzoate?
propyl 2-amino-5-propan-2-ylbenzoate has a molecular weight of 221.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-amino-5-propan-2-ylbenzoate is sourced from PubChem (CID 60835483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).