ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate

C15H22FN3O2 — CID 62978910

IUPACethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate
SMILESCCOC(=O)c1cc(NCCN(C)C2CC2)c(F)cc1N
InChIInChI=1S/C15H22FN3O2/c1-3-21-15(20)11-8-14(12(16)9-13(11)17)18-6-7-19(2)10-4-5-10/h8-10,18H,3-7,17H2,1-2H3
InChIKeyQNWKLKDDLAFQNC-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.09
Rot. Bonds7

About ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate

ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate (PubChem CID 62978910) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate
PubChem CID62978910
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Nameethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate
SMILESCCOC(=O)c1cc(NCCN(C)C2CC2)c(F)cc1N
InChIInChI=1S/C15H22FN3O2/c1-3-21-15(20)11-8-14(12(16)9-13(11)17)18-6-7-19(2)10-4-5-10/h8-10,18H,3-7,17H2,1-2H3
InChIKeyQNWKLKDDLAFQNC-UHFFFAOYSA-N
XLogP2.09
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid
CID 62978741
ethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate
CID 113480458
1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259201
ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate
CID 165477143
2-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-fluorobenzene-1,2-diamine
CID 62974996
ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
CID 106407262
3-amino-4-[2-[cyclopropyl(methyl)amino]ethylamino]benzamide
CID 62976085
4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide
CID 62979755
2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid
CID 102740359
4-chloro-1-N-[2-[cyclopropyl(methyl)amino]ethyl]benzene-1,2-diamine
CID 62976267
3-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-methylbenzene-1,3-diamine
CID 62977758
N'-cyclopropyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-N'-methylethane-1,2-diamine
CID 103911705

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate?
The IUPAC name of ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate (CID 62978910) is ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate?
The canonical SMILES for ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate is CCOC(=O)c1cc(NCCN(C)C2CC2)c(F)cc1N.
What is the InChIKey of ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate?
The InChIKey is QNWKLKDDLAFQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-3-21-15(20)11-8-14(12(16)9-13(11)17)18-6-7-19(2)10-4-5-10/h8-10,18H,3-7,17H2,1-2H3.
What are the key properties of ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate?
ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate has a molecular weight of 295.36 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate is sourced from PubChem (CID 62978910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).