2-methylpentyl 3-amino-4-methylbenzoate

C14H21NO2 — CID 62265210

IUPAC2-methylpentyl 3-amino-4-methylbenzoate
SMILESCCCC(C)COC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C14H21NO2/c1-4-5-10(2)9-17-14(16)12-7-6-11(3)13(15)8-12/h6-8,10H,4-5,9,15H2,1-3H3
InChIKeyQOULUBKIERKUOV-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.17
Rot. Bonds5

About 2-methylpentyl 3-amino-4-methylbenzoate

2-methylpentyl 3-amino-4-methylbenzoate (PubChem CID 62265210) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-methylpentyl 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name2-methylpentyl 3-amino-4-methylbenzoate
PubChem CID62265210
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-methylpentyl 3-amino-4-methylbenzoate
SMILESCCCC(C)COC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C14H21NO2/c1-4-5-10(2)9-17-14(16)12-7-6-11(3)13(15)8-12/h6-8,10H,4-5,9,15H2,1-3H3
InChIKeyQOULUBKIERKUOV-UHFFFAOYSA-N
XLogP3.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

2-methylpentyl 3-amino-4-methoxybenzoate
CID 62265567
2-methylpentyl 3-amino-4-ethoxybenzoate
CID 55055867
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
2-methylpentyl 6-aminopyridine-3-carboxylate
CID 103284118
2-methylpentyl 6-bromopyridine-3-carboxylate
CID 103285936
2-methylpentyl 4-butylbenzoate
CID 91723771
[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 60665621
2-methylpentyl 3-(2-aminoethyl)benzoate
CID 103284182
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
[3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate
CID 62627716
(2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate
CID 63450626

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 3-amino-4-methylbenzoate?
The IUPAC name of 2-methylpentyl 3-amino-4-methylbenzoate (CID 62265210) is 2-methylpentyl 3-amino-4-methylbenzoate.
What is the SMILES notation for 2-methylpentyl 3-amino-4-methylbenzoate?
The canonical SMILES for 2-methylpentyl 3-amino-4-methylbenzoate is CCCC(C)COC(=O)c1ccc(C)c(N)c1.
What is the InChIKey of 2-methylpentyl 3-amino-4-methylbenzoate?
The InChIKey is QOULUBKIERKUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-5-10(2)9-17-14(16)12-7-6-11(3)13(15)8-12/h6-8,10H,4-5,9,15H2,1-3H3.
What are the key properties of 2-methylpentyl 3-amino-4-methylbenzoate?
2-methylpentyl 3-amino-4-methylbenzoate has a molecular weight of 235.33 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl 3-amino-4-methylbenzoate is sourced from PubChem (CID 62265210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).