ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate

C16H24BrNO3 — CID 104658360

IUPACethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate
SMILESCCCOc1ccc(C(N)CCCC(=O)OCC)cc1Br
InChIInChI=1S/C16H24BrNO3/c1-3-10-21-15-9-8-12(11-13(15)17)14(18)6-5-7-16(19)20-4-2/h8-9,11,14H,3-7,10,18H2,1-2H3
InChIKeyGAMIQSFNYGBFIS-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.97
Rot. Bonds9

About ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate

ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate (PubChem CID 104658360) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate
PubChem CID104658360
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Nameethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate
SMILESCCCOc1ccc(C(N)CCCC(=O)OCC)cc1Br
InChIInChI=1S/C16H24BrNO3/c1-3-10-21-15-9-8-12(11-13(15)17)14(18)6-5-7-16(19)20-4-2/h8-9,11,14H,3-7,10,18H2,1-2H3
InChIKeyGAMIQSFNYGBFIS-UHFFFAOYSA-N
XLogP3.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate
CID 104658343
ethyl 5-amino-5-(3-chloro-4-methoxyphenyl)pentanoate
CID 54927618
ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate
CID 79735551
ethyl 4-(2-bromo-4-chlorophenoxy)butanoate
CID 91657428
1-(3-bromo-4-ethoxyphenyl)decan-1-amine
CID 104657345
1-(3-bromo-4-ethoxyphenyl)heptan-1-amine
CID 114752689
1-(3-bromo-4-ethoxyphenyl)nonan-1-amine
CID 104657385
1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine
CID 113438084
ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate
CID 60860322
1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine
CID 113438088
1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine
CID 104657835
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate?
The IUPAC name of ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate (CID 104658360) is ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate.
What is the SMILES notation for ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate?
The canonical SMILES for ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate is CCCOc1ccc(C(N)CCCC(=O)OCC)cc1Br.
What is the InChIKey of ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate?
The InChIKey is GAMIQSFNYGBFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-3-10-21-15-9-8-12(11-13(15)17)14(18)6-5-7-16(19)20-4-2/h8-9,11,14H,3-7,10,18H2,1-2H3.
What are the key properties of ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate?
ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate has a molecular weight of 358.28 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate is sourced from PubChem (CID 104658360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).