ethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate

C14H21NO3 — CID 82353221

IUPACethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate
SMILESCCOC(=O)c1ccc(COCC(C)(C)N)cc1
InChIInChI=1S/C14H21NO3/c1-4-18-13(16)12-7-5-11(6-8-12)9-17-10-14(2,3)15/h5-8H,4,9-10,15H2,1-3H3
InChIKeyRSYXBKIQODBWNZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.12
Rot. Bonds6

About ethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate

ethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate (PubChem CID 82353221) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate
PubChem CID82353221
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate
SMILESCCOC(=O)c1ccc(COCC(C)(C)N)cc1
InChIInChI=1S/C14H21NO3/c1-4-18-13(16)12-7-5-11(6-8-12)9-17-10-14(2,3)15/h5-8H,4,9-10,15H2,1-3H3
InChIKeyRSYXBKIQODBWNZ-UHFFFAOYSA-N
XLogP2.12
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate
CID 82353225
ethyl 4-(2-aminobutoxymethyl)benzoate
CID 82352941
ethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate
CID 22147767
propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate
CID 82353227
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
1-[(4-iodophenyl)methoxy]-2-methylpropan-2-amine
CID 65476413
4-[(2-amino-2-ethylbutoxy)methyl]benzamide
CID 64571445
ethyl 4-(4,4-dimethylpentyl)benzoate
CID 59479842
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
1-[(4-fluorophenyl)methoxy]-2-methylpropan-2-amine;hydrochloride
CID 67214176
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate?
The IUPAC name of ethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate (CID 82353221) is ethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate?
The canonical SMILES for ethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate is CCOC(=O)c1ccc(COCC(C)(C)N)cc1.
What is the InChIKey of ethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate?
The InChIKey is RSYXBKIQODBWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-18-13(16)12-7-5-11(6-8-12)9-17-10-14(2,3)15/h5-8H,4,9-10,15H2,1-3H3.
What are the key properties of ethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate?
ethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate has a molecular weight of 251.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate is sourced from PubChem (CID 82353221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).