methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate

C15H24FN3O2 — CID 102995958

IUPACmethyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate
SMILESCCN(CCCN(C)C)c1cc(C(=O)OC)c(N)cc1F
InChIInChI=1S/C15H24FN3O2/c1-5-19(8-6-7-18(2)3)14-9-11(15(20)21-4)13(17)10-12(14)16/h9-10H,5-8,17H2,1-4H3
InChIKeyGBYFTYYUGGFWLE-UHFFFAOYSA-N
MW297.37 g/mol
LogP1.97
Rot. Bonds7

About methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate

methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate (PubChem CID 102995958) has the molecular formula C15H24FN3O2 and a molecular weight of 297.37 g/mol. Its IUPAC name is methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate
PubChem CID102995958
Molecular FormulaC15H24FN3O2
Molecular Weight297.37 g/mol
Exact Mass297.19
IUPAC Namemethyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate
SMILESCCN(CCCN(C)C)c1cc(C(=O)OC)c(N)cc1F
InChIInChI=1S/C15H24FN3O2/c1-5-19(8-6-7-18(2)3)14-9-11(15(20)21-4)13(17)10-12(14)16/h9-10H,5-8,17H2,1-4H3
InChIKeyGBYFTYYUGGFWLE-UHFFFAOYSA-N
XLogP1.97
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate
CID 63425785
methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate
CID 106917729
methyl 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]benzoate
CID 81062018
methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate
CID 82961193
methyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate
CID 147944654
2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid
CID 102995966
methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate
CID 79488975
methyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate
CID 102635847
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 5-amino-2-[butyl(ethyl)amino]pyridine-4-carboxylate
CID 114089987
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
2-amino-N-[3-(dimethylamino)propyl]-4,5-dimethoxy-N-methylbenzamide
CID 63695458

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate?
The IUPAC name of methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate (CID 102995958) is methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate?
The canonical SMILES for methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate is CCN(CCCN(C)C)c1cc(C(=O)OC)c(N)cc1F.
What is the InChIKey of methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate?
The InChIKey is GBYFTYYUGGFWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O2/c1-5-19(8-6-7-18(2)3)14-9-11(15(20)21-4)13(17)10-12(14)16/h9-10H,5-8,17H2,1-4H3.
What are the key properties of methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate?
methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate has a molecular weight of 297.37 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate is sourced from PubChem (CID 102995958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).