butyl 4-amino-2-methylbenzoate

C12H17NO2 — CID 45089758

IUPACbutyl 4-amino-2-methylbenzoate
SMILESCCCCOC(=O)c1ccc(N)cc1C
InChIInChI=1S/C12H17NO2/c1-3-4-7-15-12(14)11-6-5-10(13)8-9(11)2/h5-6,8H,3-4,7,13H2,1-2H3
InChIKeyGTMXOWWQLFFPAN-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.53
Rot. Bonds4

About butyl 4-amino-2-methylbenzoate

butyl 4-amino-2-methylbenzoate (PubChem CID 45089758) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is butyl 4-amino-2-methylbenzoate.

Molecular Properties

Compound Namebutyl 4-amino-2-methylbenzoate
PubChem CID45089758
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namebutyl 4-amino-2-methylbenzoate
SMILESCCCCOC(=O)c1ccc(N)cc1C
InChIInChI=1S/C12H17NO2/c1-3-4-7-15-12(14)11-6-5-10(13)8-9(11)2/h5-6,8H,3-4,7,13H2,1-2H3
InChIKeyGTMXOWWQLFFPAN-UHFFFAOYSA-N
XLogP2.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.53
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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Related Compounds

3-(2-methoxyethoxy)propyl 4-amino-2-methylbenzoate
CID 103403389
1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
CID 70177918
butyl (E)-3-(4-amino-2-methylphenyl)but-2-enoate
CID 86644275
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
nonyl 4-amino-2-fluorobenzoate
CID 63450769
5-amino-2-octoxycarbonylbenzoic acid
CID 141472571
decyl 4-bromo-2-methylbenzoate
CID 150872664
pentyl 5-amino-2-hydroxybenzoate
CID 61302134
hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
CID 100954905
azane;butyl 4-aminobenzoate
CID 175088613
butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate
CID 66717562
butyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate
CID 164568735

Frequently Asked Questions

What is the IUPAC name of butyl 4-amino-2-methylbenzoate?
The IUPAC name of butyl 4-amino-2-methylbenzoate (CID 45089758) is butyl 4-amino-2-methylbenzoate.
What is the SMILES notation for butyl 4-amino-2-methylbenzoate?
The canonical SMILES for butyl 4-amino-2-methylbenzoate is CCCCOC(=O)c1ccc(N)cc1C.
What is the InChIKey of butyl 4-amino-2-methylbenzoate?
The InChIKey is GTMXOWWQLFFPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-4-7-15-12(14)11-6-5-10(13)8-9(11)2/h5-6,8H,3-4,7,13H2,1-2H3.
What are the key properties of butyl 4-amino-2-methylbenzoate?
butyl 4-amino-2-methylbenzoate has a molecular weight of 207.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-amino-2-methylbenzoate is sourced from PubChem (CID 45089758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).