ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate

C15H22ClNO4 — CID 64579502

IUPACethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C15H22ClNO4/c1-4-21-14(18)6-5-7-17-10-11-8-12(16)15(20-3)13(9-11)19-2/h8-9,17H,4-7,10H2,1-3H3
InChIKeyYQSKNPGQLYQYBG-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.79
Rot. Bonds9

About ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate

ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate (PubChem CID 64579502) has the molecular formula C15H22ClNO4 and a molecular weight of 315.80 g/mol. Its IUPAC name is ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate
PubChem CID64579502
Molecular FormulaC15H22ClNO4
Molecular Weight315.80 g/mol
Exact Mass315.12
IUPAC Nameethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C15H22ClNO4/c1-4-21-14(18)6-5-7-17-10-11-8-12(16)15(20-3)13(9-11)19-2/h8-9,17H,4-7,10H2,1-3H3
InChIKeyYQSKNPGQLYQYBG-UHFFFAOYSA-N
XLogP2.79
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-chloro-4-(ethylaminomethyl)-6-methoxyphenoxy]acetate
CID 60879110
ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate
CID 64580647
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718954
ethyl 2-[(3,4,5-trimethoxyphenyl)methylamino]acetate
CID 23052527
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632786
ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate
CID 106787556
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215592
2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-propylacetamide
CID 43221381
ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
CID 8529703
ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
CID 64580460
3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-cyclopropylpropanamide
CID 78978873
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine
CID 4717579

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate (CID 64579502) is ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate is CCOC(=O)CCCNCc1cc(Cl)c(OC)c(OC)c1.
What is the InChIKey of ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate?
The InChIKey is YQSKNPGQLYQYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO4/c1-4-21-14(18)6-5-7-17-10-11-8-12(16)15(20-3)13(9-11)19-2/h8-9,17H,4-7,10H2,1-3H3.
What are the key properties of ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate?
ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate has a molecular weight of 315.80 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate is sourced from PubChem (CID 64579502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).