2-methylpropyl 4-aminobenzoate

C22H30N2O4 — CID 23616374

IUPAC2-methylpropyl 4-aminobenzoate
SMILESCC(C)COC(=O)c1ccc(N)cc1.CC(C)COC(=O)c1ccc(N)cc1
InChIInChI=1S/2C11H15NO2/c2*1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h2*3-6,8H,7,12H2,1-2H3
InChIKeyYBXOZNBVDAABRX-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.16
Rot. Bonds6

About 2-methylpropyl 4-aminobenzoate

2-methylpropyl 4-aminobenzoate (PubChem CID 23616374) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 2-methylpropyl 4-aminobenzoate.

Molecular Properties

Compound Name2-methylpropyl 4-aminobenzoate
PubChem CID23616374
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name2-methylpropyl 4-aminobenzoate
SMILESCC(C)COC(=O)c1ccc(N)cc1.CC(C)COC(=O)c1ccc(N)cc1
InChIInChI=1S/2C11H15NO2/c2*1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h2*3-6,8H,7,12H2,1-2H3
InChIKeyYBXOZNBVDAABRX-UHFFFAOYSA-N
XLogP4.16
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
cesium 4-(2-methylpropoxycarbonyl)benzoate
CID 175246197
2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate
CID 101210960
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
2-methylpropyl 3-aminobenzoate
CID 15914844
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
ethyl 4-aminobenzoate
CID 2337
2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942
ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate
CID 168916460
2,2-bis(diethylamino)ethyl 4-aminobenzoate
CID 175218250
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-aminobenzoate?
The IUPAC name of 2-methylpropyl 4-aminobenzoate (CID 23616374) is 2-methylpropyl 4-aminobenzoate.
What is the SMILES notation for 2-methylpropyl 4-aminobenzoate?
The canonical SMILES for 2-methylpropyl 4-aminobenzoate is CC(C)COC(=O)c1ccc(N)cc1.CC(C)COC(=O)c1ccc(N)cc1.
What is the InChIKey of 2-methylpropyl 4-aminobenzoate?
The InChIKey is YBXOZNBVDAABRX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H15NO2/c2*1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h2*3-6,8H,7,12H2,1-2H3.
What are the key properties of 2-methylpropyl 4-aminobenzoate?
2-methylpropyl 4-aminobenzoate has a molecular weight of 386.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-aminobenzoate is sourced from PubChem (CID 23616374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).