3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid

C13H19FN2O2 — CID 107441688

IUPAC3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid
SMILESCC(C)C(CN)CNc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H19FN2O2/c1-8(2)10(6-15)7-16-12-5-9(13(17)18)3-4-11(12)14/h3-5,8,10,16H,6-7,15H2,1-2H3,(H,17,18)
InChIKeyJPOTZWQFDSQMAF-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.17
Rot. Bonds6

About 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid

3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid (PubChem CID 107441688) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid
PubChem CID107441688
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Name3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid
SMILESCC(C)C(CN)CNc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H19FN2O2/c1-8(2)10(6-15)7-16-12-5-9(13(17)18)3-4-11(12)14/h3-5,8,10,16H,6-7,15H2,1-2H3,(H,17,18)
InChIKeyJPOTZWQFDSQMAF-UHFFFAOYSA-N
XLogP2.17
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzamide
CID 107441566
tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate
CID 107442927
4-fluoro-3-(2-phenylpropylamino)benzoic acid
CID 43728030
3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide
CID 107441736
3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid
CID 102868800
N'-(3,4-difluorophenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441027
4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120688320
3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid
CID 65225321
2-[(2,5-difluoroanilino)methyl]-3-methylbutan-1-ol
CID 115251833
4-fluoro-3-(heptylamino)benzoic acid
CID 43728150
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473
N'-(4-fluoro-3-methylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107442185

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid (CID 107441688) is 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid is CC(C)C(CN)CNc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid?
The InChIKey is JPOTZWQFDSQMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-8(2)10(6-15)7-16-12-5-9(13(17)18)3-4-11(12)14/h3-5,8,10,16H,6-7,15H2,1-2H3,(H,17,18).
What are the key properties of 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid?
3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid has a molecular weight of 254.30 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 107441688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).