methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate

C13H17ClN2O2 — CID 114101734

IUPACmethyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NCC1(C)CC1
InChIInChI=1S/C13H17ClN2O2/c1-13(3-4-13)7-16-11-9(12(17)18-2)5-8(15)6-10(11)14/h5-6,16H,3-4,7,15H2,1-2H3
InChIKeyYIMRLHHXKREMIS-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.92
Rot. Bonds4

About methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate

methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate (PubChem CID 114101734) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate
PubChem CID114101734
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Namemethyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NCC1(C)CC1
InChIInChI=1S/C13H17ClN2O2/c1-13(3-4-13)7-16-11-9(12(17)18-2)5-8(15)6-10(11)14/h5-6,16H,3-4,7,15H2,1-2H3
InChIKeyYIMRLHHXKREMIS-UHFFFAOYSA-N
XLogP2.92
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzamide
CID 107197042
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444
methyl 5-amino-3-chloro-2-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoate
CID 107196244
methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 107196914
methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate
CID 107195482
methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate
CID 107196734
methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate
CID 107194386
methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate
CID 107194299
methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate
CID 107196329
methyl 5-amino-3-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzoate
CID 107195585
methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
CID 107196135
5-amino-3-chloro-2-[(1-cyclopropylcyclopropyl)methylamino]benzamide
CID 114096478

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate (CID 114101734) is methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate is COC(=O)c1cc(N)cc(Cl)c1NCC1(C)CC1.
What is the InChIKey of methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate?
The InChIKey is YIMRLHHXKREMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-13(3-4-13)7-16-11-9(12(17)18-2)5-8(15)6-10(11)14/h5-6,16H,3-4,7,15H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate?
methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate has a molecular weight of 268.74 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate is sourced from PubChem (CID 114101734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).