3-[2-(2-aminoethyl)anilino]propylphosphonic acid

C11H19N2O3P — CID 177244552

IUPAC3-[2-(2-aminoethyl)anilino]propylphosphonic acid
SMILESNCCc1ccccc1NCCCP(=O)(O)O
InChIInChI=1S/C11H19N2O3P/c12-7-6-10-4-1-2-5-11(10)13-8-3-9-17(14,15)16/h1-2,4-5,13H,3,6-9,12H2,(H2,14,15,16)
InChIKeyMZFMWUNUVQAKSN-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.17
Rot. Bonds7

About 3-[2-(2-aminoethyl)anilino]propylphosphonic acid

3-[2-(2-aminoethyl)anilino]propylphosphonic acid (PubChem CID 177244552) has the molecular formula C11H19N2O3P and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-[2-(2-aminoethyl)anilino]propylphosphonic acid.

Molecular Properties

Compound Name3-[2-(2-aminoethyl)anilino]propylphosphonic acid
PubChem CID177244552
Molecular FormulaC11H19N2O3P
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name3-[2-(2-aminoethyl)anilino]propylphosphonic acid
SMILESNCCc1ccccc1NCCCP(=O)(O)O
InChIInChI=1S/C11H19N2O3P/c12-7-6-10-4-1-2-5-11(10)13-8-3-9-17(14,15)16/h1-2,4-5,13H,3,6-9,12H2,(H2,14,15,16)
InChIKeyMZFMWUNUVQAKSN-UHFFFAOYSA-N
XLogP1.17
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid
CID 177244410
N-methyl-4-(2-propylanilino)butanamide
CID 63891193
2-[2-(propylamino)phenyl]acetamide
CID 43738591
3-[2-(2-methoxyethyl)anilino]propan-1-ol
CID 102847222
[2-[3-[2-[hydroxy(methyl)phosphoryl]phenyl]propylamino]phenyl]phosphonic acid
CID 58071540
3-[2-[[2-[(3-hydrazinyl-3-oxopropyl)amino]phenyl]methyl]anilino]propanehydrazide
CID 69032364
methyl 4-(2-propylanilino)butanoate
CID 54963180
2-[4-(2-aminoethyl)phenyl]ethylphosphonic acid
CID 177244473
2-(2-aminoethyl)-N-ethynylaniline
CID 142905863
2-(2-butylanilino)ethanol
CID 139597188
[2-(4-aminobutyl)phenyl]urea
CID 117296509
2-benzyl-N-(3-fluoropropyl)aniline
CID 81106198

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethyl)anilino]propylphosphonic acid?
The IUPAC name of 3-[2-(2-aminoethyl)anilino]propylphosphonic acid (CID 177244552) is 3-[2-(2-aminoethyl)anilino]propylphosphonic acid.
What is the SMILES notation for 3-[2-(2-aminoethyl)anilino]propylphosphonic acid?
The canonical SMILES for 3-[2-(2-aminoethyl)anilino]propylphosphonic acid is NCCc1ccccc1NCCCP(=O)(O)O.
What is the InChIKey of 3-[2-(2-aminoethyl)anilino]propylphosphonic acid?
The InChIKey is MZFMWUNUVQAKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O3P/c12-7-6-10-4-1-2-5-11(10)13-8-3-9-17(14,15)16/h1-2,4-5,13H,3,6-9,12H2,(H2,14,15,16).
What are the key properties of 3-[2-(2-aminoethyl)anilino]propylphosphonic acid?
3-[2-(2-aminoethyl)anilino]propylphosphonic acid has a molecular weight of 258.26 g/mol, XLogP of 1.17, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethyl)anilino]propylphosphonic acid is sourced from PubChem (CID 177244552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).