2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate

C14H20ClNO3 — CID 63661136

IUPAC2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate
SMILESCC(C)CCOCCOC(=O)c1c(N)cccc1Cl
InChIInChI=1S/C14H20ClNO3/c1-10(2)6-7-18-8-9-19-14(17)13-11(15)4-3-5-12(13)16/h3-5,10H,6-9,16H2,1-2H3
InChIKeyYHSGMUKFFOTUKD-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.14
Rot. Bonds7

About 2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate

2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate (PubChem CID 63661136) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate.

Molecular Properties

Compound Name2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate
PubChem CID63661136
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate
SMILESCC(C)CCOCCOC(=O)c1c(N)cccc1Cl
InChIInChI=1S/C14H20ClNO3/c1-10(2)6-7-18-8-9-19-14(17)13-11(15)4-3-5-12(13)16/h3-5,10H,6-9,16H2,1-2H3
InChIKeyYHSGMUKFFOTUKD-UHFFFAOYSA-N
XLogP3.14
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.14
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

2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-6-chlorobenzoate
CID 104563019
2-(3-methylbutoxy)ethyl 2-aminobenzoate
CID 54956515
(3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate
CID 63662731
(2-oxo-2-propan-2-yloxyethyl) 2-amino-6-chlorobenzoate
CID 63661316
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
methoxymethyl 2-amino-6-chlorobenzoate
CID 65364299
4-methylpentyl 2-amino-6-methylbenzoate
CID 63446716
3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate
CID 115667316
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
[2-(ethylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63662207
4-methylpentyl 2-amino-6-fluorobenzoate
CID 61302884
(4-ethylphenyl)methyl 2-amino-6-chlorobenzoate
CID 63663287

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate?
The IUPAC name of 2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate (CID 63661136) is 2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate.
What is the SMILES notation for 2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate?
The canonical SMILES for 2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate is CC(C)CCOCCOC(=O)c1c(N)cccc1Cl.
What is the InChIKey of 2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate?
The InChIKey is YHSGMUKFFOTUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-10(2)6-7-18-8-9-19-14(17)13-11(15)4-3-5-12(13)16/h3-5,10H,6-9,16H2,1-2H3.
What are the key properties of 2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate?
2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate has a molecular weight of 285.77 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate is sourced from PubChem (CID 63661136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).