ethyl 3-amino-3-(4-butoxyphenyl)propanoate

C15H23NO3 — CID 4715172

IUPACethyl 3-amino-3-(4-butoxyphenyl)propanoate
SMILESCCCCOc1ccc(C(N)CC(=O)OCC)cc1
InChIInChI=1S/C15H23NO3/c1-3-5-10-19-13-8-6-12(7-9-13)14(16)11-15(17)18-4-2/h6-9,14H,3-5,10-11,16H2,1-2H3
InChIKeyFLGOHNJLZLMFIS-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.82
Rot. Bonds8

About ethyl 3-amino-3-(4-butoxyphenyl)propanoate

ethyl 3-amino-3-(4-butoxyphenyl)propanoate (PubChem CID 4715172) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is ethyl 3-amino-3-(4-butoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-(4-butoxyphenyl)propanoate
PubChem CID4715172
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nameethyl 3-amino-3-(4-butoxyphenyl)propanoate
SMILESCCCCOc1ccc(C(N)CC(=O)OCC)cc1
InChIInChI=1S/C15H23NO3/c1-3-5-10-19-13-8-6-12(7-9-13)14(16)11-15(17)18-4-2/h6-9,14H,3-5,10-11,16H2,1-2H3
InChIKeyFLGOHNJLZLMFIS-UHFFFAOYSA-N
XLogP2.82
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-3-(4-butoxyphenyl)-1-phenylpropan-1-one
CID 129064445
(3R)-3-amino-3-(4-propoxyphenyl)propanoic acid
CID 2060966
ethyl 3-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 4201753
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
ethyl 3-amino-3-(4-aminophenyl)propanoate
CID 90765917
ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate
CID 43147898
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
pentyl 3-amino-3-phenylpropanoate;hydrochloride
CID 3071047
propyl 3-amino-3-(4-ethylphenyl)propanoate
CID 23109989
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(4-butoxyphenyl)propanoate?
The IUPAC name of ethyl 3-amino-3-(4-butoxyphenyl)propanoate (CID 4715172) is ethyl 3-amino-3-(4-butoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-amino-3-(4-butoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-amino-3-(4-butoxyphenyl)propanoate is CCCCOc1ccc(C(N)CC(=O)OCC)cc1.
What is the InChIKey of ethyl 3-amino-3-(4-butoxyphenyl)propanoate?
The InChIKey is FLGOHNJLZLMFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-3-5-10-19-13-8-6-12(7-9-13)14(16)11-15(17)18-4-2/h6-9,14H,3-5,10-11,16H2,1-2H3.
What are the key properties of ethyl 3-amino-3-(4-butoxyphenyl)propanoate?
ethyl 3-amino-3-(4-butoxyphenyl)propanoate has a molecular weight of 265.35 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(4-butoxyphenyl)propanoate is sourced from PubChem (CID 4715172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).