3-(dimethylamino)propyl 5-amino-2-fluorobenzoate

C12H17FN2O2 — CID 114526431

IUPAC3-(dimethylamino)propyl 5-amino-2-fluorobenzoate
SMILESCN(C)CCCOC(=O)c1cc(N)ccc1F
InChIInChI=1S/C12H17FN2O2/c1-15(2)6-3-7-17-12(16)10-8-9(14)4-5-11(10)13/h4-5,8H,3,6-7,14H2,1-2H3
InChIKeyBKIWMFGVRBUIGB-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.52
Rot. Bonds5

About 3-(dimethylamino)propyl 5-amino-2-fluorobenzoate

3-(dimethylamino)propyl 5-amino-2-fluorobenzoate (PubChem CID 114526431) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 5-amino-2-fluorobenzoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 5-amino-2-fluorobenzoate
PubChem CID114526431
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name3-(dimethylamino)propyl 5-amino-2-fluorobenzoate
SMILESCN(C)CCCOC(=O)c1cc(N)ccc1F
InChIInChI=1S/C12H17FN2O2/c1-15(2)6-3-7-17-12(16)10-8-9(14)4-5-11(10)13/h4-5,8H,3,6-7,14H2,1-2H3
InChIKeyBKIWMFGVRBUIGB-UHFFFAOYSA-N
XLogP1.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 5-amino-2-fluorobenzoate
CID 61314304
5-hydroxypentyl 5-amino-2-fluorobenzoate
CID 62227358
2-fluoroethyl 5-amino-2-fluorobenzoate
CID 80694649
3-(dimethylamino)propyl 3-aminobenzoate
CID 114526412
2-(5-amino-2-fluorobenzoyl)oxyacetic acid
CID 61314863
(2-methoxy-2-oxoethyl) 5-amino-2-fluorobenzoate
CID 61317152
[2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
CID 61317153
2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate
CID 82891975
2-(dimethylamino)ethyl 2-fluorobenzoate
CID 3546835
[2-(methylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
CID 60729893
5-(2,5-difluorobenzoyl)oxypentyl 2,5-difluorobenzoate
CID 91716914
3-fluoropropyl 4-amino-2-fluorobenzoate
CID 81113664

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 5-amino-2-fluorobenzoate?
The IUPAC name of 3-(dimethylamino)propyl 5-amino-2-fluorobenzoate (CID 114526431) is 3-(dimethylamino)propyl 5-amino-2-fluorobenzoate.
What is the SMILES notation for 3-(dimethylamino)propyl 5-amino-2-fluorobenzoate?
The canonical SMILES for 3-(dimethylamino)propyl 5-amino-2-fluorobenzoate is CN(C)CCCOC(=O)c1cc(N)ccc1F.
What is the InChIKey of 3-(dimethylamino)propyl 5-amino-2-fluorobenzoate?
The InChIKey is BKIWMFGVRBUIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-15(2)6-3-7-17-12(16)10-8-9(14)4-5-11(10)13/h4-5,8H,3,6-7,14H2,1-2H3.
What are the key properties of 3-(dimethylamino)propyl 5-amino-2-fluorobenzoate?
3-(dimethylamino)propyl 5-amino-2-fluorobenzoate has a molecular weight of 240.28 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 5-amino-2-fluorobenzoate is sourced from PubChem (CID 114526431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).