3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid

C16H26FN3O2 — CID 143307514

IUPAC3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid
SMILESCCCN(F)CCCN(c1ccc(C(=O)O)cc1N)C(C)C
InChIInChI=1S/C16H26FN3O2/c1-4-8-19(17)9-5-10-20(12(2)3)15-7-6-13(16(21)22)11-14(15)18/h6-7,11-12H,4-5,8-10,18H2,1-3H3,(H,21,22)
InChIKeyQOOPNABYZHRJIZ-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.17
Rot. Bonds9

About 3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid

3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid (PubChem CID 143307514) has the molecular formula C16H26FN3O2 and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid
PubChem CID143307514
Molecular FormulaC16H26FN3O2
Molecular Weight311.40 g/mol
Exact Mass311.20
IUPAC Name3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid
SMILESCCCN(F)CCCN(c1ccc(C(=O)O)cc1N)C(C)C
InChIInChI=1S/C16H26FN3O2/c1-4-8-19(17)9-5-10-20(12(2)3)15-7-6-13(16(21)22)11-14(15)18/h6-7,11-12H,4-5,8-10,18H2,1-3H3,(H,21,22)
InChIKeyQOOPNABYZHRJIZ-UHFFFAOYSA-N
XLogP3.17
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid
CID 54994936
3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid
CID 83040848
3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid
CID 55000222
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid
CID 63119026
3-amino-4-[ethyl(propan-2-ylsulfonyl)amino]benzoic acid
CID 63119114
3-amino-4-[heptyl(methyl)amino]benzoic acid
CID 63117413
3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid
CID 81105948
3-amino-4-[butan-2-yl(butyl)amino]-N,N-dimethylbenzamide
CID 82992945
3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid
CID 63117690
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid
CID 63119018

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid?
The IUPAC name of 3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid (CID 143307514) is 3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid is CCCN(F)CCCN(c1ccc(C(=O)O)cc1N)C(C)C.
What is the InChIKey of 3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid?
The InChIKey is QOOPNABYZHRJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O2/c1-4-8-19(17)9-5-10-20(12(2)3)15-7-6-13(16(21)22)11-14(15)18/h6-7,11-12H,4-5,8-10,18H2,1-3H3,(H,21,22).
What are the key properties of 3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid?
3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid has a molecular weight of 311.40 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid is sourced from PubChem (CID 143307514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).