propyl 3-amino-4-propylbenzoate

C13H19NO2 — CID 175274272

IUPACpropyl 3-amino-4-propylbenzoate
SMILESCCCOC(=O)c1ccc(CCC)c(N)c1
InChIInChI=1S/C13H19NO2/c1-3-5-10-6-7-11(9-12(10)14)13(15)16-8-4-2/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyZZCPKCORMKGHMR-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.79
Rot. Bonds5

About propyl 3-amino-4-propylbenzoate

propyl 3-amino-4-propylbenzoate (PubChem CID 175274272) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is propyl 3-amino-4-propylbenzoate.

Molecular Properties

Compound Namepropyl 3-amino-4-propylbenzoate
PubChem CID175274272
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namepropyl 3-amino-4-propylbenzoate
SMILESCCCOC(=O)c1ccc(CCC)c(N)c1
InChIInChI=1S/C13H19NO2/c1-3-5-10-6-7-11(9-12(10)14)13(15)16-8-4-2/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyZZCPKCORMKGHMR-UHFFFAOYSA-N
XLogP2.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-amino-4-fluorobenzoate
CID 60834719
ethyl 3-amino-4-pentylbenzoate
CID 86672311
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
2-propoxyethyl 3-amino-4-(dimethylamino)benzoate
CID 63685987
2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate
CID 20514786
propyl 4-hydroxybenzoate
CID 66683808
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
propyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
CID 82057351
6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate
CID 161312884
2-butoxyethyl 3-amino-4-fluorobenzoate
CID 61304263
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
propyl 4-amino-3-[(2-methylphenyl)methoxy]benzoate
CID 82057509

Frequently Asked Questions

What is the IUPAC name of propyl 3-amino-4-propylbenzoate?
The IUPAC name of propyl 3-amino-4-propylbenzoate (CID 175274272) is propyl 3-amino-4-propylbenzoate.
What is the SMILES notation for propyl 3-amino-4-propylbenzoate?
The canonical SMILES for propyl 3-amino-4-propylbenzoate is CCCOC(=O)c1ccc(CCC)c(N)c1.
What is the InChIKey of propyl 3-amino-4-propylbenzoate?
The InChIKey is ZZCPKCORMKGHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-5-10-6-7-11(9-12(10)14)13(15)16-8-4-2/h6-7,9H,3-5,8,14H2,1-2H3.
What are the key properties of propyl 3-amino-4-propylbenzoate?
propyl 3-amino-4-propylbenzoate has a molecular weight of 221.30 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-amino-4-propylbenzoate is sourced from PubChem (CID 175274272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).