ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate

C16H24BrNO3 — CID 62942372

IUPACethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate
SMILESCCOC(=O)CC(C)CC(N)c1cc(Br)ccc1OCC
InChIInChI=1S/C16H24BrNO3/c1-4-20-15-7-6-12(17)10-13(15)14(18)8-11(3)9-16(19)21-5-2/h6-7,10-11,14H,4-5,8-9,18H2,1-3H3
InChIKeyCWHVGRDPKVQAIF-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.83
Rot. Bonds8

About ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate

ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate (PubChem CID 62942372) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate
PubChem CID62942372
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Nameethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate
SMILESCCOC(=O)CC(C)CC(N)c1cc(Br)ccc1OCC
InChIInChI=1S/C16H24BrNO3/c1-4-20-15-7-6-12(17)10-13(15)14(18)8-11(3)9-16(19)21-5-2/h6-7,10-11,14H,4-5,8-9,18H2,1-3H3
InChIKeyCWHVGRDPKVQAIF-UHFFFAOYSA-N
XLogP3.83
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 53417383
5-amino-5-(2-ethoxy-5-methylphenyl)-3-methylpentanoic acid
CID 62941477
1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine
CID 43311377
1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938
(2R)-2-amino-2-(5-bromo-2-ethoxyphenyl)ethanol
CID 66515336
(1S)-1-(5-bromo-2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171226068
ethyl (3S)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171235056
ethyl (3R)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171215423
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402
ethyl 2-[2-amino-2-(5-bromo-2-methoxyphenyl)ethoxy]acetate
CID 61327800
1-(5-bromo-2-ethoxyphenyl)-2-methylpropan-1-amine
CID 43243937
ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride
CID 171204005

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate?
The IUPAC name of ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate (CID 62942372) is ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate.
What is the SMILES notation for ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate?
The canonical SMILES for ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate is CCOC(=O)CC(C)CC(N)c1cc(Br)ccc1OCC.
What is the InChIKey of ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate?
The InChIKey is CWHVGRDPKVQAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-4-20-15-7-6-12(17)10-13(15)14(18)8-11(3)9-16(19)21-5-2/h6-7,10-11,14H,4-5,8-9,18H2,1-3H3.
What are the key properties of ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate?
ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate has a molecular weight of 358.28 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate is sourced from PubChem (CID 62942372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).