tert-butyl 4-amino-3-chlorobenzoate

C11H14ClNO2 — CID 58057832

IUPACtert-butyl 4-amino-3-chlorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H14ClNO2/c1-11(2,3)15-10(14)7-4-5-9(13)8(12)6-7/h4-6H,13H2,1-3H3
InChIKeySNKUZMHLUVIFAR-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.88
Rot. Bonds1

About tert-butyl 4-amino-3-chlorobenzoate

tert-butyl 4-amino-3-chlorobenzoate (PubChem CID 58057832) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is tert-butyl 4-amino-3-chlorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-chlorobenzoate
PubChem CID58057832
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Nametert-butyl 4-amino-3-chlorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H14ClNO2/c1-11(2,3)15-10(14)7-4-5-9(13)8(12)6-7/h4-6H,13H2,1-3H3
InChIKeySNKUZMHLUVIFAR-UHFFFAOYSA-N
XLogP2.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.88
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

Benzocaine
CID 2337
Butyl 4-aminobenzoate
CID 2482
Risocaine
CID 7174
Isobutamben
CID 7176
Methyl 4-aminobenzoate
CID 12082
Benzocaine Hydrochloride
CID 10214462
Propan-2-yl 4-aminobenzoate
CID 87470
Octyl p-aminobenzoate
CID 26629
2-Ethylhexyl 4-aminobenzoate
CID 11436614
4-Amino-3-chlorobenzoic acid
CID 17211
Benzoic acid, 4-amino-, pentyl ester
CID 25706
Methyl 2-amino-5-chlorobenzoate
CID 78878

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-chlorobenzoate?
The IUPAC name of tert-butyl 4-amino-3-chlorobenzoate (CID 58057832) is tert-butyl 4-amino-3-chlorobenzoate.
What is the SMILES notation for tert-butyl 4-amino-3-chlorobenzoate?
The canonical SMILES for tert-butyl 4-amino-3-chlorobenzoate is CC(C)(C)OC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of tert-butyl 4-amino-3-chlorobenzoate?
The InChIKey is SNKUZMHLUVIFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-11(2,3)15-10(14)7-4-5-9(13)8(12)6-7/h4-6H,13H2,1-3H3.
What are the key properties of tert-butyl 4-amino-3-chlorobenzoate?
tert-butyl 4-amino-3-chlorobenzoate has a molecular weight of 227.69 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-chlorobenzoate is sourced from PubChem (CID 58057832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).