methyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate

C12H15FN2O2 — CID 166524679

IUPACmethyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate
SMILESCOC(=O)c1cc(N)c(NCC2CC2)c(F)c1
InChIInChI=1S/C12H15FN2O2/c1-17-12(16)8-4-9(13)11(10(14)5-8)15-6-7-2-3-7/h4-5,7,15H,2-3,6,14H2,1H3
InChIKeyMNZPPPLKQFFKND-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.02
Rot. Bonds4

About methyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate

methyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate (PubChem CID 166524679) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is methyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate
PubChem CID166524679
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Namemethyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate
SMILESCOC(=O)c1cc(N)c(NCC2CC2)c(F)c1
InChIInChI=1S/C12H15FN2O2/c1-17-12(16)8-4-9(13)11(10(14)5-8)15-6-7-2-3-7/h4-5,7,15H,2-3,6,14H2,1H3
InChIKeyMNZPPPLKQFFKND-UHFFFAOYSA-N
XLogP2.02
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.02
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

4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid
CID 63537188
methyl 3-amino-4-[[(1S)-2-(difluoromethyl)cyclopropyl]amino]-5-fluorobenzoate
CID 167290195
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905
methyl 2-(cyclopropylmethylamino)-5-fluoroquinazoline-7-carboxylate
CID 71247816
methyl 3-amino-4-(ethylamino)-5-methoxybenzoate
CID 129231428
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655832
methyl 3-amino-5-chloro-4-(cyclohexylamino)benzoate
CID 56773060
methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate
CID 133449615
methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
CID 112578985
methyl 3-amino-5-methoxy-4-(methylamino)benzoate
CID 129205768
cyclopropylmethyl 3-amino-4-fluorobenzoate
CID 61150324

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate?
The IUPAC name of methyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate (CID 166524679) is methyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate.
What is the SMILES notation for methyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate?
The canonical SMILES for methyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate is COC(=O)c1cc(N)c(NCC2CC2)c(F)c1.
What is the InChIKey of methyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate?
The InChIKey is MNZPPPLKQFFKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-17-12(16)8-4-9(13)11(10(14)5-8)15-6-7-2-3-7/h4-5,7,15H,2-3,6,14H2,1H3.
What are the key properties of methyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate?
methyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate has a molecular weight of 238.26 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate is sourced from PubChem (CID 166524679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).