4-methylpentan-2-yl 4-amino-3-methylbenzoate

C14H21NO2 — CID 61278819

IUPAC4-methylpentan-2-yl 4-amino-3-methylbenzoate
SMILESCc1cc(C(=O)OC(C)CC(C)C)ccc1N
InChIInChI=1S/C14H21NO2/c1-9(2)7-11(4)17-14(16)12-5-6-13(15)10(3)8-12/h5-6,8-9,11H,7,15H2,1-4H3
InChIKeyPISDLAUIXDLUMA-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.17
Rot. Bonds4

About 4-methylpentan-2-yl 4-amino-3-methylbenzoate

4-methylpentan-2-yl 4-amino-3-methylbenzoate (PubChem CID 61278819) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-methylpentan-2-yl 4-amino-3-methylbenzoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 4-amino-3-methylbenzoate
PubChem CID61278819
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-methylpentan-2-yl 4-amino-3-methylbenzoate
SMILESCc1cc(C(=O)OC(C)CC(C)C)ccc1N
InChIInChI=1S/C14H21NO2/c1-9(2)7-11(4)17-14(16)12-5-6-13(15)10(3)8-12/h5-6,8-9,11H,7,15H2,1-4H3
InChIKeyPISDLAUIXDLUMA-UHFFFAOYSA-N
XLogP3.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.17
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

[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate
CID 61322206
4-methylpentan-2-yl 2-amino-5-bromobenzoate
CID 63540447
4-methylpentan-2-yl 2-aminobenzoate
CID 61278616
4-methylpentan-2-yl 3-(aminomethyl)benzoate
CID 61278416
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate
CID 61322016
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate
CID 65382054
3,3-dimethylbutyl 4-amino-3-methylbenzoate
CID 54957735
4-amino-N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
CID 43699933
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
1-(4-amino-3-methylphenyl)-2-chloropropan-1-one
CID 118832418
4-methylpentan-2-yl 4-chloro-3-chlorosulfonylbenzoate
CID 65397533

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 4-amino-3-methylbenzoate?
The IUPAC name of 4-methylpentan-2-yl 4-amino-3-methylbenzoate (CID 61278819) is 4-methylpentan-2-yl 4-amino-3-methylbenzoate.
What is the SMILES notation for 4-methylpentan-2-yl 4-amino-3-methylbenzoate?
The canonical SMILES for 4-methylpentan-2-yl 4-amino-3-methylbenzoate is Cc1cc(C(=O)OC(C)CC(C)C)ccc1N.
What is the InChIKey of 4-methylpentan-2-yl 4-amino-3-methylbenzoate?
The InChIKey is PISDLAUIXDLUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9(2)7-11(4)17-14(16)12-5-6-13(15)10(3)8-12/h5-6,8-9,11H,7,15H2,1-4H3.
What are the key properties of 4-methylpentan-2-yl 4-amino-3-methylbenzoate?
4-methylpentan-2-yl 4-amino-3-methylbenzoate has a molecular weight of 235.33 g/mol, XLogP of 3.17, 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 4-amino-3-methylbenzoate is sourced from PubChem (CID 61278819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).