ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate

C15H22BrNO3 — CID 60697010

IUPACethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate
SMILESCCOC(=O)CCCNC(C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H22BrNO3/c1-4-20-15(18)6-5-9-17-11(2)12-7-8-14(19-3)13(16)10-12/h7-8,10-11,17H,4-6,9H2,1-3H3
InChIKeyFDBSXXRLTXASMX-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.45
Rot. Bonds8

About ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate

ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate (PubChem CID 60697010) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate
PubChem CID60697010
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Nameethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate
SMILESCCOC(=O)CCCNC(C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H22BrNO3/c1-4-20-15(18)6-5-9-17-11(2)12-7-8-14(19-3)13(16)10-12/h7-8,10-11,17H,4-6,9H2,1-3H3
InChIKeyFDBSXXRLTXASMX-UHFFFAOYSA-N
XLogP3.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.45
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 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate
CID 64579497
5-[1-(3-bromo-4-methoxyphenyl)ethylamino]pentanamide
CID 103529781
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784
ethyl N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962788
2-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]acetamide
CID 106236290
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol
CID 64912156
ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate
CID 64578318
5-[1-(3,4-dimethoxyphenyl)ethylamino]pentanamide
CID 103529821
1-(3-bromo-4-methoxyphenyl)ethylhydrazine
CID 82478801
2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(3,4-dimethylphenyl)acetamide
CID 9001008
ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate
CID 64577944

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate?
The IUPAC name of ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate (CID 60697010) is ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate.
What is the SMILES notation for ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate?
The canonical SMILES for ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate is CCOC(=O)CCCNC(C)c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate?
The InChIKey is FDBSXXRLTXASMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-4-20-15(18)6-5-9-17-11(2)12-7-8-14(19-3)13(16)10-12/h7-8,10-11,17H,4-6,9H2,1-3H3.
What are the key properties of ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate?
ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate has a molecular weight of 344.25 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate is sourced from PubChem (CID 60697010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).