3-[[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methyl-propylamino]propanoic acid

C17H28FN3O2 — CID 84753223

IUPAC3-[[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methyl-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)Cc1ccc(F)c(N(C)CCNC)c1
InChIInChI=1S/C17H28FN3O2/c1-4-9-21(10-7-17(22)23)13-14-5-6-15(18)16(12-14)20(3)11-8-19-2/h5-6,12,19H,4,7-11,13H2,1-3H3,(H,22,23)
InChIKeyRANPTZZPWLYOCO-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.17
Rot. Bonds11

About 3-[[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methyl-propylamino]propanoic acid

3-[[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methyl-propylamino]propanoic acid (PubChem CID 84753223) has the molecular formula C17H28FN3O2 and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-[[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methyl-propylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methyl-propylamino]propanoic acid
PubChem CID84753223
Molecular FormulaC17H28FN3O2
Molecular Weight325.43 g/mol
Exact Mass325.22
IUPAC Name3-[[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methyl-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)Cc1ccc(F)c(N(C)CCNC)c1
InChIInChI=1S/C17H28FN3O2/c1-4-9-21(10-7-17(22)23)13-14-5-6-15(18)16(12-14)20(3)11-8-19-2/h5-6,12,19H,4,7-11,13H2,1-3H3,(H,22,23)
InChIKeyRANPTZZPWLYOCO-UHFFFAOYSA-N
XLogP2.17
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid
CID 84753123
N'-[5-[[bis(prop-2-enyl)amino]methyl]-2-fluorophenyl]-N,N'-dimethylethane-1,2-diamine
CID 84753207
3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid
CID 82327861
2-[(3-fluoro-4-methylphenyl)methyl-propylamino]acetic acid
CID 65064590
N-[(3,4-difluorophenyl)methyl]-N-propylpropan-1-amine
CID 78821646
3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328171
5-ethyl-2-fluoro-N-methyl-N-propylaniline;propane
CID 142359986
3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid
CID 84754015
3-[(3-fluorophenyl)methyl-pentylamino]propanoic acid
CID 82330494
2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid
CID 84753712
3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019411
N'-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]-N,N'-dimethylethane-1,2-diamine
CID 84753188

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methyl-propylamino]propanoic acid?
The IUPAC name of 3-[[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methyl-propylamino]propanoic acid (CID 84753223) is 3-[[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methyl-propylamino]propanoic acid.
What is the SMILES notation for 3-[[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methyl-propylamino]propanoic acid?
The canonical SMILES for 3-[[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methyl-propylamino]propanoic acid is CCCN(CCC(=O)O)Cc1ccc(F)c(N(C)CCNC)c1.
What is the InChIKey of 3-[[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methyl-propylamino]propanoic acid?
The InChIKey is RANPTZZPWLYOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O2/c1-4-9-21(10-7-17(22)23)13-14-5-6-15(18)16(12-14)20(3)11-8-19-2/h5-6,12,19H,4,7-11,13H2,1-3H3,(H,22,23).
What are the key properties of 3-[[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methyl-propylamino]propanoic acid?
3-[[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methyl-propylamino]propanoic acid has a molecular weight of 325.43 g/mol, XLogP of 2.17, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methyl-propylamino]propanoic acid is sourced from PubChem (CID 84753223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).