methyl 5-amino-3-chloro-2-pentoxybenzoate

C13H18ClNO3 — CID 107197652

IUPACmethyl 5-amino-3-chloro-2-pentoxybenzoate
SMILESCCCCCOc1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C13H18ClNO3/c1-3-4-5-6-18-12-10(13(16)17-2)7-9(15)8-11(12)14/h7-8H,3-6,15H2,1-2H3
InChIKeyHZBSYPFBVMIGAO-UHFFFAOYSA-N
MW271.74 g/mol
LogP3.28
Rot. Bonds6

About methyl 5-amino-3-chloro-2-pentoxybenzoate

methyl 5-amino-3-chloro-2-pentoxybenzoate (PubChem CID 107197652) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-pentoxybenzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-pentoxybenzoate
PubChem CID107197652
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl 5-amino-3-chloro-2-pentoxybenzoate
SMILESCCCCCOc1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C13H18ClNO3/c1-3-4-5-6-18-12-10(13(16)17-2)7-9(15)8-11(12)14/h7-8H,3-6,15H2,1-2H3
InChIKeyHZBSYPFBVMIGAO-UHFFFAOYSA-N
XLogP3.28
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 53.28
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

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CID 107197296
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methyl 5-amino-3-chloro-2-(2-piperidin-1-ylethoxy)benzoate
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methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate
CID 107197921
tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
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methyl 5-amino-2-heptoxybenzoate
CID 61306699
methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate
CID 107197223
dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate
CID 71407122
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444
methyl 3-amino-2-methoxy-5-octoxybenzoate
CID 102129400
5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid
CID 107197581
5-amino-3-chloro-2-[2-(2-methoxyethoxy)ethoxy]benzamide
CID 107198154

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-pentoxybenzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-pentoxybenzoate (CID 107197652) is methyl 5-amino-3-chloro-2-pentoxybenzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-pentoxybenzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-pentoxybenzoate is CCCCCOc1c(Cl)cc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-3-chloro-2-pentoxybenzoate?
The InChIKey is HZBSYPFBVMIGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-3-4-5-6-18-12-10(13(16)17-2)7-9(15)8-11(12)14/h7-8H,3-6,15H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-pentoxybenzoate?
methyl 5-amino-3-chloro-2-pentoxybenzoate has a molecular weight of 271.74 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-pentoxybenzoate is sourced from PubChem (CID 107197652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).