ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate

C16H24BrNO3 — CID 64540731

IUPACethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate
SMILESCCOC(=O)CC(c1ccc(OC)c(Br)c1)N(CC)CC
InChIInChI=1S/C16H24BrNO3/c1-5-18(6-2)14(11-16(19)21-7-3)12-8-9-15(20-4)13(17)10-12/h8-10,14H,5-7,11H2,1-4H3
InChIKeyCJZTYGKEIMSWQK-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.79
Rot. Bonds8

About ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate

ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate (PubChem CID 64540731) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate
PubChem CID64540731
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Nameethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate
SMILESCCOC(=O)CC(c1ccc(OC)c(Br)c1)N(CC)CC
InChIInChI=1S/C16H24BrNO3/c1-5-18(6-2)14(11-16(19)21-7-3)12-8-9-15(20-4)13(17)10-12/h8-10,14H,5-7,11H2,1-4H3
InChIKeyCJZTYGKEIMSWQK-UHFFFAOYSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate
CID 105403472
methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate
CID 116910189
ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate
CID 64542038
ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate
CID 79366831
ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate
CID 61021807
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784
ethyl N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962788
methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate
CID 93454839
ethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171248322
ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate
CID 64541807
ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate
CID 60697010
1-(3-bromo-4-methoxyphenyl)-2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]ethanone
CID 110826095

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate?
The IUPAC name of ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate (CID 64540731) is ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate.
What is the SMILES notation for ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate?
The canonical SMILES for ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate is CCOC(=O)CC(c1ccc(OC)c(Br)c1)N(CC)CC.
What is the InChIKey of ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate?
The InChIKey is CJZTYGKEIMSWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-5-18(6-2)14(11-16(19)21-7-3)12-8-9-15(20-4)13(17)10-12/h8-10,14H,5-7,11H2,1-4H3.
What are the key properties of ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate?
ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate has a molecular weight of 358.28 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate is sourced from PubChem (CID 64540731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).