ethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate

C15H22ClNO4 — CID 60860837

IUPACethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate
SMILESCCOC(=O)CCCC(N)c1cc(OC)c(OC)cc1Cl
InChIInChI=1S/C15H22ClNO4/c1-4-21-15(18)7-5-6-12(17)10-8-13(19-2)14(20-3)9-11(10)16/h8-9,12H,4-7,17H2,1-3H3
InChIKeyRGXFDLHEWCUJES-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.09
Rot. Bonds8

About ethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate

ethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate (PubChem CID 60860837) has the molecular formula C15H22ClNO4 and a molecular weight of 315.80 g/mol. Its IUPAC name is ethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate
PubChem CID60860837
Molecular FormulaC15H22ClNO4
Molecular Weight315.80 g/mol
Exact Mass315.12
IUPAC Nameethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate
SMILESCCOC(=O)CCCC(N)c1cc(OC)c(OC)cc1Cl
InChIInChI=1S/C15H22ClNO4/c1-4-21-15(18)7-5-6-12(17)10-8-13(19-2)14(20-3)9-11(10)16/h8-9,12H,4-7,17H2,1-3H3
InChIKeyRGXFDLHEWCUJES-UHFFFAOYSA-N
XLogP3.09
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid
CID 43447011
ethyl 5-amino-5-(3-chloro-4-methoxyphenyl)pentanoate
CID 54927618
ethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate
CID 60861847
ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate
CID 60862342
4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid
CID 117485873
ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate
CID 60860322
ethyl 5-amino-5-(4-methoxy-2-methylphenyl)pentanoate
CID 82367122
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403332
1-(2,5-dichloro-4-methoxyphenyl)heptan-1-amine
CID 114752658
methyl 5-amino-5-(5-bromo-2-methoxy-4-methylphenyl)pentanoate
CID 65434125
ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate
CID 60861649

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate?
The IUPAC name of ethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate (CID 60860837) is ethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate.
What is the SMILES notation for ethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate?
The canonical SMILES for ethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate is CCOC(=O)CCCC(N)c1cc(OC)c(OC)cc1Cl.
What is the InChIKey of ethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate?
The InChIKey is RGXFDLHEWCUJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO4/c1-4-21-15(18)7-5-6-12(17)10-8-13(19-2)14(20-3)9-11(10)16/h8-9,12H,4-7,17H2,1-3H3.
What are the key properties of ethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate?
ethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate has a molecular weight of 315.80 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate is sourced from PubChem (CID 60860837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).