3-benzamidopropylphosphonic acid

C10H14NO4P — CID 59131688

IUPAC3-benzamidopropylphosphonic acid
SMILESO=C(NCCCP(=O)(O)O)c1ccccc1
InChIInChI=1S/C10H14NO4P/c12-10(9-5-2-1-3-6-9)11-7-4-8-16(13,14)15/h1-3,5-6H,4,7-8H2,(H,11,12)(H2,13,14,15)
InChIKeySEUNULSNILARCP-UHFFFAOYSA-N
MW243.20 g/mol
LogP0.98
Rot. Bonds5

About 3-benzamidopropylphosphonic acid

3-benzamidopropylphosphonic acid (PubChem CID 59131688) has the molecular formula C10H14NO4P and a molecular weight of 243.20 g/mol. Its IUPAC name is 3-benzamidopropylphosphonic acid.

Molecular Properties

Compound Name3-benzamidopropylphosphonic acid
PubChem CID59131688
Molecular FormulaC10H14NO4P
Molecular Weight243.20 g/mol
Exact Mass243.07
IUPAC Name3-benzamidopropylphosphonic acid
SMILESO=C(NCCCP(=O)(O)O)c1ccccc1
InChIInChI=1S/C10H14NO4P/c12-10(9-5-2-1-3-6-9)11-7-4-8-16(13,14)15/h1-3,5-6H,4,7-8H2,(H,11,12)(H2,13,14,15)
InChIKeySEUNULSNILARCP-UHFFFAOYSA-N
XLogP0.98
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.20
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-(4-hydrazinyl-4-oxobutyl)benzamide
CID 4736868
N-(4-oxopentyl)benzamide
CID 10798281
N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
CID 86227273
[2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid
CID 13159891
3-[(2-methoxycarbonylbenzoyl)amino]propylphosphonic acid
CID 118138096
N-(3-cyanopropyl)benzamide
CID 62666234
N-[3-[3-benzamidopropyl(methyl)amino]propyl]benzamide
CID 67474503
N-(6-hydrazinyl-6-oxohexyl)benzamide
CID 5226635
N-[4-oxo-4-(propylamino)butyl]benzamide
CID 78795088
N-(5-diphenoxyphosphorylpentyl)benzamide
CID 71323655
N-[2-(methylcarbamoylamino)ethyl]benzamide
CID 47152136
methyl 4-benzamidobutanoate
CID 13197711

Frequently Asked Questions

What is the IUPAC name of 3-benzamidopropylphosphonic acid?
The IUPAC name of 3-benzamidopropylphosphonic acid (CID 59131688) is 3-benzamidopropylphosphonic acid.
What is the SMILES notation for 3-benzamidopropylphosphonic acid?
The canonical SMILES for 3-benzamidopropylphosphonic acid is O=C(NCCCP(=O)(O)O)c1ccccc1.
What is the InChIKey of 3-benzamidopropylphosphonic acid?
The InChIKey is SEUNULSNILARCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO4P/c12-10(9-5-2-1-3-6-9)11-7-4-8-16(13,14)15/h1-3,5-6H,4,7-8H2,(H,11,12)(H2,13,14,15).
What are the key properties of 3-benzamidopropylphosphonic acid?
3-benzamidopropylphosphonic acid has a molecular weight of 243.20 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamidopropylphosphonic acid is sourced from PubChem (CID 59131688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).