butane;ethyl 4-aminobenzoate

C13H21NO2 — CID 67389405

IUPACbutane;ethyl 4-aminobenzoate
SMILESCCCC.CCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C9H11NO2.C4H10/c1-2-12-9(11)7-3-5-8(10)6-4-7;1-3-4-2/h3-6H,2,10H2,1H3;3-4H2,1-2H3
InChIKeyNWLWHFMSWJFCRF-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.25
Rot. Bonds3

About butane;ethyl 4-aminobenzoate

butane;ethyl 4-aminobenzoate (PubChem CID 67389405) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is butane;ethyl 4-aminobenzoate.

Molecular Properties

Compound Namebutane;ethyl 4-aminobenzoate
PubChem CID67389405
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namebutane;ethyl 4-aminobenzoate
SMILESCCCC.CCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C9H11NO2.C4H10/c1-2-12-9(11)7-3-5-8(10)6-4-7;1-3-4-2/h3-6H,2,10H2,1H3;3-4H2,1-2H3
InChIKeyNWLWHFMSWJFCRF-UHFFFAOYSA-N
XLogP3.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.25
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

ethyl 4-aminobenzoate
CID 2337
ethyl 4-aminobenzoate;2,2,2-trifluoroethanol
CID 158787632
ethyl 4-aminobenzoate;ethyl 3-aminopropanoate
CID 159822320
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-[(4-aminophenoxy)methyl]benzoate
CID 39109130
azane;butyl 4-aminobenzoate
CID 175088613
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738
tetradecyl 4-aminobenzoate
CID 66970570
ethyl 4-aminobenzoate;methyl 2-hydroxybenzoate
CID 11186177
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121

Frequently Asked Questions

What is the IUPAC name of butane;ethyl 4-aminobenzoate?
The IUPAC name of butane;ethyl 4-aminobenzoate (CID 67389405) is butane;ethyl 4-aminobenzoate.
What is the SMILES notation for butane;ethyl 4-aminobenzoate?
The canonical SMILES for butane;ethyl 4-aminobenzoate is CCCC.CCOC(=O)c1ccc(N)cc1.
What is the InChIKey of butane;ethyl 4-aminobenzoate?
The InChIKey is NWLWHFMSWJFCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C4H10/c1-2-12-9(11)7-3-5-8(10)6-4-7;1-3-4-2/h3-6H,2,10H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;ethyl 4-aminobenzoate?
butane;ethyl 4-aminobenzoate has a molecular weight of 223.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethyl 4-aminobenzoate is sourced from PubChem (CID 67389405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).