4-methylpentan-2-yl 2-aminobenzoate

C13H19NO2 — CID 61278616

IUPAC4-methylpentan-2-yl 2-aminobenzoate
SMILESCC(C)CC(C)OC(=O)c1ccccc1N
InChIInChI=1S/C13H19NO2/c1-9(2)8-10(3)16-13(15)11-6-4-5-7-12(11)14/h4-7,9-10H,8,14H2,1-3H3
InChIKeyYPFGCNUSLQMVGY-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.86
Rot. Bonds4

About 4-methylpentan-2-yl 2-aminobenzoate

4-methylpentan-2-yl 2-aminobenzoate (PubChem CID 61278616) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-methylpentan-2-yl 2-aminobenzoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 2-aminobenzoate
PubChem CID61278616
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-methylpentan-2-yl 2-aminobenzoate
SMILESCC(C)CC(C)OC(=O)c1ccccc1N
InChIInChI=1S/C13H19NO2/c1-9(2)8-10(3)16-13(15)11-6-4-5-7-12(11)14/h4-7,9-10H,8,14H2,1-3H3
InChIKeyYPFGCNUSLQMVGY-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
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

4-methylpentan-2-yl 2-amino-5-bromobenzoate
CID 63540447
bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate
CID 175392349
1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720765
(1-amino-1-oxopropan-2-yl) 2-aminobenzoate
CID 60625431
1-hydroxypropyl 2-aminobenzoate
CID 22287850
1-(diethylamino)ethyl 2-aminobenzoate
CID 174645415
1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720406
1,3-dihydroxypropan-2-yl 2-aminobenzoate
CID 67638206
bis[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate
CID 102042816
4-methylpentan-2-yl 4-amino-3-methylbenzoate
CID 61278819
[(2S)-2-amino-3-methylbutyl] 2-aminobenzoate
CID 10977037
4-methylpentan-2-yl 2-amino-6-ethoxybenzoate
CID 81414693

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 2-aminobenzoate?
The IUPAC name of 4-methylpentan-2-yl 2-aminobenzoate (CID 61278616) is 4-methylpentan-2-yl 2-aminobenzoate.
What is the SMILES notation for 4-methylpentan-2-yl 2-aminobenzoate?
The canonical SMILES for 4-methylpentan-2-yl 2-aminobenzoate is CC(C)CC(C)OC(=O)c1ccccc1N.
What is the InChIKey of 4-methylpentan-2-yl 2-aminobenzoate?
The InChIKey is YPFGCNUSLQMVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)8-10(3)16-13(15)11-6-4-5-7-12(11)14/h4-7,9-10H,8,14H2,1-3H3.
What are the key properties of 4-methylpentan-2-yl 2-aminobenzoate?
4-methylpentan-2-yl 2-aminobenzoate has a molecular weight of 221.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 2-aminobenzoate is sourced from PubChem (CID 61278616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).