methyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate

C12H16ClNO3 — CID 112607571

IUPACmethyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate
SMILESCOC(=O)CCCOc1c(Cl)cccc1CN
InChIInChI=1S/C12H16ClNO3/c1-16-11(15)6-3-7-17-12-9(8-14)4-2-5-10(12)13/h2,4-5H,3,6-8,14H2,1H3
InChIKeyIRDXLZSYXWCSSN-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.13
Rot. Bonds6

About methyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate

methyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate (PubChem CID 112607571) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is methyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate
PubChem CID112607571
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Namemethyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate
SMILESCOC(=O)CCCOc1c(Cl)cccc1CN
InChIInChI=1S/C12H16ClNO3/c1-16-11(15)6-3-7-17-12-9(8-14)4-2-5-10(12)13/h2,4-5H,3,6-8,14H2,1H3
InChIKeyIRDXLZSYXWCSSN-UHFFFAOYSA-N
XLogP2.13
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.13
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

methyl 3-[2-(aminomethyl)-6-chlorophenoxy]propanoate
CID 112607628
methyl 4-(2-amino-6-chlorophenoxy)butanoate
CID 107715861
methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate
CID 115953074
3-[2-(aminomethyl)-6-chlorophenoxy]-N-ethylpropanamide
CID 112607866
methyl 3-[2-(aminomethyl)-6-ethoxyphenoxy]propanoate
CID 63949294
methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate
CID 115954905
1-[2-(aminomethyl)-6-chlorophenoxy]-3-methoxypropan-2-ol
CID 112607872
[3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine
CID 112607694
2-[2-(aminomethyl)-6-chlorophenoxy]-N,N-diethylethanamine
CID 112607689
methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate
CID 114318736
methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate
CID 112608740
2-[2-(aminomethyl)-6-chlorophenoxy]-N-(2-methoxyethyl)propanamide
CID 112607554

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate?
The IUPAC name of methyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate (CID 112607571) is methyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate.
What is the SMILES notation for methyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate?
The canonical SMILES for methyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate is COC(=O)CCCOc1c(Cl)cccc1CN.
What is the InChIKey of methyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate?
The InChIKey is IRDXLZSYXWCSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-16-11(15)6-3-7-17-12-9(8-14)4-2-5-10(12)13/h2,4-5H,3,6-8,14H2,1H3.
What are the key properties of methyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate?
methyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate has a molecular weight of 257.72 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate is sourced from PubChem (CID 112607571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).