[4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]phenyl]methylphosphonic acid

C14H23N2O3P — CID 23848978

IUPAC[4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]phenyl]methylphosphonic acid
SMILESNCCN(Cc1ccc(CP(=O)(O)O)cc1)CC1CC1
InChIInChI=1S/C14H23N2O3P/c15-7-8-16(9-12-1-2-12)10-13-3-5-14(6-4-13)11-20(17,18)19/h3-6,12H,1-2,7-11,15H2,(H2,17,18,19)
InChIKeyIUFMRKVBJAHOJX-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.53
Rot. Bonds8

About [4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]phenyl]methylphosphonic acid

[4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]phenyl]methylphosphonic acid (PubChem CID 23848978) has the molecular formula C14H23N2O3P and a molecular weight of 298.32 g/mol. Its IUPAC name is [4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]phenyl]methylphosphonic acid
PubChem CID23848978
Molecular FormulaC14H23N2O3P
Molecular Weight298.32 g/mol
Exact Mass298.14
IUPAC Name[4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]phenyl]methylphosphonic acid
SMILESNCCN(Cc1ccc(CP(=O)(O)O)cc1)CC1CC1
InChIInChI=1S/C14H23N2O3P/c15-7-8-16(9-12-1-2-12)10-13-3-5-14(6-4-13)11-20(17,18)19/h3-6,12H,1-2,7-11,15H2,(H2,17,18,19)
InChIKeyIUFMRKVBJAHOJX-UHFFFAOYSA-N
XLogP1.53
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]phenyl]methylphosphonic acid?
The IUPAC name of [4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]phenyl]methylphosphonic acid (CID 23848978) is [4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]phenyl]methylphosphonic acid is NCCN(Cc1ccc(CP(=O)(O)O)cc1)CC1CC1.
What is the InChIKey of [4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]phenyl]methylphosphonic acid?
The InChIKey is IUFMRKVBJAHOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N2O3P/c15-7-8-16(9-12-1-2-12)10-13-3-5-14(6-4-13)11-20(17,18)19/h3-6,12H,1-2,7-11,15H2,(H2,17,18,19).
What are the key properties of [4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]phenyl]methylphosphonic acid?
[4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]phenyl]methylphosphonic acid has a molecular weight of 298.32 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 23848978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).