methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate

C13H17ClN2O4 — CID 107194386

IUPACmethyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NCC1COCCO1
InChIInChI=1S/C13H17ClN2O4/c1-18-13(17)10-4-8(15)5-11(14)12(10)16-6-9-7-19-2-3-20-9/h4-5,9,16H,2-3,6-7,15H2,1H3
InChIKeyFIPRMXLQGOEINT-UHFFFAOYSA-N
MW300.74 g/mol
LogP1.54
Rot. Bonds4

About methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate

methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate (PubChem CID 107194386) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate
PubChem CID107194386
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Namemethyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NCC1COCCO1
InChIInChI=1S/C13H17ClN2O4/c1-18-13(17)10-4-8(15)5-11(14)12(10)16-6-9-7-19-2-3-20-9/h4-5,9,16H,2-3,6-7,15H2,1H3
InChIKeyFIPRMXLQGOEINT-UHFFFAOYSA-N
XLogP1.54
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate
CID 114101734
methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate
CID 107196329
methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate
CID 107196734
methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate
CID 107194299
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444
3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine
CID 80730753
2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline
CID 104917235
methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate
CID 107195482
methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 107196914
methyl 5-amino-3-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzoate
CID 107195585
methyl 4-(1,4-dioxan-2-ylmethylamino)-6-methylpyrimidine-2-carboxylate
CID 66287050
methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate
CID 106422565

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate (CID 107194386) is methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate is COC(=O)c1cc(N)cc(Cl)c1NCC1COCCO1.
What is the InChIKey of methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate?
The InChIKey is FIPRMXLQGOEINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-18-13(17)10-4-8(15)5-11(14)12(10)16-6-9-7-19-2-3-20-9/h4-5,9,16H,2-3,6-7,15H2,1H3.
What are the key properties of methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate?
methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate has a molecular weight of 300.74 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate is sourced from PubChem (CID 107194386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).