methyl 4-(4-amino-2-chlorophenoxy)butanoate

C11H14ClNO3 — CID 43377677

IUPACmethyl 4-(4-amino-2-chlorophenoxy)butanoate
SMILESCOC(=O)CCCOc1ccc(N)cc1Cl
InChIInChI=1S/C11H14ClNO3/c1-15-11(14)3-2-6-16-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6,13H2,1H3
InChIKeyKFQDKAMTHAGAJQ-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.25
Rot. Bonds5

About methyl 4-(4-amino-2-chlorophenoxy)butanoate

methyl 4-(4-amino-2-chlorophenoxy)butanoate (PubChem CID 43377677) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is methyl 4-(4-amino-2-chlorophenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-amino-2-chlorophenoxy)butanoate
PubChem CID43377677
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Namemethyl 4-(4-amino-2-chlorophenoxy)butanoate
SMILESCOC(=O)CCCOc1ccc(N)cc1Cl
InChIInChI=1S/C11H14ClNO3/c1-15-11(14)3-2-6-16-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6,13H2,1H3
InChIKeyKFQDKAMTHAGAJQ-UHFFFAOYSA-N
XLogP2.25
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2-chlorophenoxy)-N,N-dimethylpropanamide
CID 47002615
methyl 3-(5-amino-2-methoxyphenoxy)propanoate
CID 63948668
3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
CID 63947885
methyl 4-(2-amino-6-chlorophenoxy)butanoate
CID 107715861
3-chloro-4-pentoxyaniline;hydrochloride
CID 134110655
3-chloro-4-nonoxyaniline
CID 43129005
methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226
methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate
CID 63050299
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
2-(4-amino-2-chlorophenoxy)acetamide
CID 16790617
methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate
CID 61109630
3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 62057318

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-2-chlorophenoxy)butanoate?
The IUPAC name of methyl 4-(4-amino-2-chlorophenoxy)butanoate (CID 43377677) is methyl 4-(4-amino-2-chlorophenoxy)butanoate.
What is the SMILES notation for methyl 4-(4-amino-2-chlorophenoxy)butanoate?
The canonical SMILES for methyl 4-(4-amino-2-chlorophenoxy)butanoate is COC(=O)CCCOc1ccc(N)cc1Cl.
What is the InChIKey of methyl 4-(4-amino-2-chlorophenoxy)butanoate?
The InChIKey is KFQDKAMTHAGAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-15-11(14)3-2-6-16-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6,13H2,1H3.
What are the key properties of methyl 4-(4-amino-2-chlorophenoxy)butanoate?
methyl 4-(4-amino-2-chlorophenoxy)butanoate has a molecular weight of 243.69 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-2-chlorophenoxy)butanoate is sourced from PubChem (CID 43377677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).