ethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate

C15H22ClNO3 — CID 60861847

IUPACethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate
SMILESCCOC(=O)CCCCC(N)c1ccc(OC)cc1Cl
InChIInChI=1S/C15H22ClNO3/c1-3-20-15(18)7-5-4-6-14(17)12-9-8-11(19-2)10-13(12)16/h8-10,14H,3-7,17H2,1-2H3
InChIKeyGKKFVFLOYUTNAG-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.47
Rot. Bonds8

About ethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate

ethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate (PubChem CID 60861847) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is ethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate.

Molecular Properties

Compound Nameethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate
PubChem CID60861847
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Nameethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate
SMILESCCOC(=O)CCCCC(N)c1ccc(OC)cc1Cl
InChIInChI=1S/C15H22ClNO3/c1-3-20-15(18)7-5-4-6-14(17)12-9-8-11(19-2)10-13(12)16/h8-10,14H,3-7,17H2,1-2H3
InChIKeyGKKFVFLOYUTNAG-UHFFFAOYSA-N
XLogP3.47
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.47
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 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate
CID 60861338
ethyl 5-amino-5-(4-methoxy-2-methylphenyl)pentanoate
CID 82367122
ethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate
CID 60860837
ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate
CID 60862342
3-amino-3-(2-chloro-4-methoxyphenyl)propan-1-ol
CID 82284820
3-chloro-1-(2-chloro-4-methoxyphenyl)propan-1-amine
CID 116937731
(2S)-2-amino-2-(2-chloro-4-methoxyphenyl)ethanol
CID 66514098
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 165347738
ethyl 3-amino-3-(2-ethyl-4-methoxyphenyl)propanoate
CID 5125045
ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate
CID 61023992
ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate
CID 60862670

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate?
The IUPAC name of ethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate (CID 60861847) is ethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate.
What is the SMILES notation for ethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate?
The canonical SMILES for ethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate is CCOC(=O)CCCCC(N)c1ccc(OC)cc1Cl.
What is the InChIKey of ethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate?
The InChIKey is GKKFVFLOYUTNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-3-20-15(18)7-5-4-6-14(17)12-9-8-11(19-2)10-13(12)16/h8-10,14H,3-7,17H2,1-2H3.
What are the key properties of ethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate?
ethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate has a molecular weight of 299.80 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate is sourced from PubChem (CID 60861847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).