methyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate

C16H23ClN2O2 — CID 107196659

IUPACmethyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate
SMILESCCC1CCCCCN1c1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C16H23ClN2O2/c1-3-12-7-5-4-6-8-19(12)15-13(16(20)21-2)9-11(18)10-14(15)17/h9-10,12H,3-8,18H2,1-2H3
InChIKeyXUMRZMZMHUIGMT-UHFFFAOYSA-N
MW310.82 g/mol
LogP3.87
Rot. Bonds3

About methyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate

methyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate (PubChem CID 107196659) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate
PubChem CID107196659
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Namemethyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate
SMILESCCC1CCCCCN1c1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C16H23ClN2O2/c1-3-12-7-5-4-6-8-19(12)15-13(16(20)21-2)9-11(18)10-14(15)17/h9-10,12H,3-8,18H2,1-2H3
InChIKeyXUMRZMZMHUIGMT-UHFFFAOYSA-N
XLogP3.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate
CID 107192236
methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate
CID 107195267
methyl 5-amino-3-chloro-2-(2-ethylmorpholin-4-yl)benzoate
CID 107194128
5-amino-3-chloro-2-(2-methylpiperidin-1-yl)benzamide
CID 107192408
methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate
CID 107196893
methyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate
CID 116636830
5-amino-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 54888136
methyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate
CID 107193117
(4-amino-2-chlorophenyl)-(2-ethylazepan-1-yl)methanone;hydrochloride
CID 119793408
ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate
CID 107193933
methyl 5-amino-3-chloro-2-(2-piperidin-1-ylethoxy)benzoate
CID 107197723
ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate
CID 107193389

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate (CID 107196659) is methyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate is CCC1CCCCCN1c1c(Cl)cc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate?
The InChIKey is XUMRZMZMHUIGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-3-12-7-5-4-6-8-19(12)15-13(16(20)21-2)9-11(18)10-14(15)17/h9-10,12H,3-8,18H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate?
methyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate has a molecular weight of 310.82 g/mol, XLogP of 3.87, 3 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-(2-ethylazepan-1-yl)benzoate is sourced from PubChem (CID 107196659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).