ethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate

C15H21ClN2O2 — CID 107195714

IUPACethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1N(C)CC1CCC1
InChIInChI=1S/C15H21ClN2O2/c1-3-20-15(19)12-7-11(17)8-13(16)14(12)18(2)9-10-5-4-6-10/h7-8,10H,3-6,9,17H2,1-2H3
InChIKeyYCXFBHCRHSODFU-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.34
Rot. Bonds5

About ethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate

ethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate (PubChem CID 107195714) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate
PubChem CID107195714
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Nameethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1N(C)CC1CCC1
InChIInChI=1S/C15H21ClN2O2/c1-3-20-15(19)12-7-11(17)8-13(16)14(12)18(2)9-10-5-4-6-10/h7-8,10H,3-6,9,17H2,1-2H3
InChIKeyYCXFBHCRHSODFU-UHFFFAOYSA-N
XLogP3.34
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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5-amino-3-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
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ethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate
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ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate
CID 107193389
ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate
CID 112578270
methyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate
CID 107193117
5-amino-3-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid
CID 107194637
ethyl 5-amino-3-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzoate
CID 107195377
ethyl 2-[cyclopentylmethyl(methyl)amino]pyridine-3-carboxylate
CID 133469103
ethyl 5-amino-3-chloro-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzoate
CID 107198297

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate (CID 107195714) is ethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate is CCOC(=O)c1cc(N)cc(Cl)c1N(C)CC1CCC1.
What is the InChIKey of ethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate?
The InChIKey is YCXFBHCRHSODFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-3-20-15(19)12-7-11(17)8-13(16)14(12)18(2)9-10-5-4-6-10/h7-8,10H,3-6,9,17H2,1-2H3.
What are the key properties of ethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate?
ethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate has a molecular weight of 296.80 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate is sourced from PubChem (CID 107195714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).