butyl 2-(2-amino-5-methylphenyl)acetate

C13H19NO2 — CID 99991630

IUPACbutyl 2-(2-amino-5-methylphenyl)acetate
SMILESCCCCOC(=O)Cc1cc(C)ccc1N
InChIInChI=1S/C13H19NO2/c1-3-4-7-16-13(15)9-11-8-10(2)5-6-12(11)14/h5-6,8H,3-4,7,9,14H2,1-2H3
InChIKeyRLICIDPQGRUYHO-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.46
Rot. Bonds5

About butyl 2-(2-amino-5-methylphenyl)acetate

butyl 2-(2-amino-5-methylphenyl)acetate (PubChem CID 99991630) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is butyl 2-(2-amino-5-methylphenyl)acetate.

Molecular Properties

Compound Namebutyl 2-(2-amino-5-methylphenyl)acetate
PubChem CID99991630
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namebutyl 2-(2-amino-5-methylphenyl)acetate
SMILESCCCCOC(=O)Cc1cc(C)ccc1N
InChIInChI=1S/C13H19NO2/c1-3-4-7-16-13(15)9-11-8-10(2)5-6-12(11)14/h5-6,8H,3-4,7,9,14H2,1-2H3
InChIKeyRLICIDPQGRUYHO-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-amino-5-methylphenyl)acetate?
The IUPAC name of butyl 2-(2-amino-5-methylphenyl)acetate (CID 99991630) is butyl 2-(2-amino-5-methylphenyl)acetate.
What is the SMILES notation for butyl 2-(2-amino-5-methylphenyl)acetate?
The canonical SMILES for butyl 2-(2-amino-5-methylphenyl)acetate is CCCCOC(=O)Cc1cc(C)ccc1N.
What is the InChIKey of butyl 2-(2-amino-5-methylphenyl)acetate?
The InChIKey is RLICIDPQGRUYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-4-7-16-13(15)9-11-8-10(2)5-6-12(11)14/h5-6,8H,3-4,7,9,14H2,1-2H3.
What are the key properties of butyl 2-(2-amino-5-methylphenyl)acetate?
butyl 2-(2-amino-5-methylphenyl)acetate has a molecular weight of 221.30 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-amino-5-methylphenyl)acetate is sourced from PubChem (CID 99991630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).