ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate

C15H22ClNO3 — CID 114319515

IUPACethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate
SMILESCCCNCc1c(Cl)cccc1OC(C)C(=O)OCC
InChIInChI=1S/C15H22ClNO3/c1-4-9-17-10-12-13(16)7-6-8-14(12)20-11(3)15(18)19-5-2/h6-8,11,17H,4-5,9-10H2,1-3H3
InChIKeyTWPVGXITNYJFRF-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.17
Rot. Bonds8

About ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate

ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate (PubChem CID 114319515) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate
PubChem CID114319515
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Nameethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate
SMILESCCCNCc1c(Cl)cccc1OC(C)C(=O)OCC
InChIInChI=1S/C15H22ClNO3/c1-4-9-17-10-12-13(16)7-6-8-14(12)20-11(3)15(18)19-5-2/h6-8,11,17H,4-5,9-10H2,1-3H3
InChIKeyTWPVGXITNYJFRF-UHFFFAOYSA-N
XLogP3.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.17
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

ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate
CID 114322013
2-[3-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-methylpropyl)propanamide
CID 114319148
ethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 114319582
ethyl 2-(2,6-dichlorophenoxy)propanoate
CID 13177850
methyl 2-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]propanoate
CID 114319806
ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate
CID 83037956
N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865
2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 114319962
ethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate
CID 115952848
2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide
CID 114318420
methyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate
CID 114319500
ethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate
CID 115954967

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate?
The IUPAC name of ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate (CID 114319515) is ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate?
The canonical SMILES for ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate is CCCNCc1c(Cl)cccc1OC(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate?
The InChIKey is TWPVGXITNYJFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-4-9-17-10-12-13(16)7-6-8-14(12)20-11(3)15(18)19-5-2/h6-8,11,17H,4-5,9-10H2,1-3H3.
What are the key properties of ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate?
ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate has a molecular weight of 299.80 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate is sourced from PubChem (CID 114319515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).