ethyl 4-(2-aminobutoxymethyl)benzoate

C14H21NO3 — CID 82352941

IUPACethyl 4-(2-aminobutoxymethyl)benzoate
SMILESCCOC(=O)c1ccc(COCC(N)CC)cc1
InChIInChI=1S/C14H21NO3/c1-3-13(15)10-17-9-11-5-7-12(8-6-11)14(16)18-4-2/h5-8,13H,3-4,9-10,15H2,1-2H3
InChIKeyRTYHUODVUNUXTE-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.12
Rot. Bonds7

About ethyl 4-(2-aminobutoxymethyl)benzoate

ethyl 4-(2-aminobutoxymethyl)benzoate (PubChem CID 82352941) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 4-(2-aminobutoxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-aminobutoxymethyl)benzoate
PubChem CID82352941
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 4-(2-aminobutoxymethyl)benzoate
SMILESCCOC(=O)c1ccc(COCC(N)CC)cc1
InChIInChI=1S/C14H21NO3/c1-3-13(15)10-17-9-11-5-7-12(8-6-11)14(16)18-4-2/h5-8,13H,3-4,9-10,15H2,1-2H3
InChIKeyRTYHUODVUNUXTE-UHFFFAOYSA-N
XLogP2.12
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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 4-[(2-amino-2-methylpropoxy)methyl]benzoate
CID 82353221
1-[(4-fluorophenyl)methoxy]butan-2-amine
CID 22448356
(2R)-1-[(4-fluorophenyl)methoxy]butan-2-amine
CID 95964424
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
CID 66837240
(2R)-1-[(3,4-dimethylphenyl)methoxy]butan-2-amine
CID 97057923
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride
CID 86698259
(2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]butan-2-amine
CID 97058295
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl 4-(1-bromopropyl)benzoate
CID 145000592
ethyl 4-[4-(2-aminopropyl)phenyl]benzoate
CID 14368632
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-aminobutoxymethyl)benzoate?
The IUPAC name of ethyl 4-(2-aminobutoxymethyl)benzoate (CID 82352941) is ethyl 4-(2-aminobutoxymethyl)benzoate.
What is the SMILES notation for ethyl 4-(2-aminobutoxymethyl)benzoate?
The canonical SMILES for ethyl 4-(2-aminobutoxymethyl)benzoate is CCOC(=O)c1ccc(COCC(N)CC)cc1.
What is the InChIKey of ethyl 4-(2-aminobutoxymethyl)benzoate?
The InChIKey is RTYHUODVUNUXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-13(15)10-17-9-11-5-7-12(8-6-11)14(16)18-4-2/h5-8,13H,3-4,9-10,15H2,1-2H3.
What are the key properties of ethyl 4-(2-aminobutoxymethyl)benzoate?
ethyl 4-(2-aminobutoxymethyl)benzoate has a molecular weight of 251.33 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-aminobutoxymethyl)benzoate is sourced from PubChem (CID 82352941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).