[phenyl-(tridecylamino)methyl]phosphonic acid

C20H36NO3P — CID 134917630

IUPAC[phenyl-(tridecylamino)methyl]phosphonic acid
SMILESCCCCCCCCCCCCCNC(c1ccccc1)P(=O)(O)O
InChIInChI=1S/C20H36NO3P/c1-2-3-4-5-6-7-8-9-10-11-15-18-21-20(25(22,23)24)19-16-13-12-14-17-19/h12-14,16-17,20-21H,2-11,15,18H2,1H3,(H2,22,23,24)
InChIKeyBEMYIVLRLJLIHQ-UHFFFAOYSA-N
MW369.49 g/mol
LogP5.76
Rot. Bonds15

About [phenyl-(tridecylamino)methyl]phosphonic acid

[phenyl-(tridecylamino)methyl]phosphonic acid (PubChem CID 134917630) has the molecular formula C20H36NO3P and a molecular weight of 369.49 g/mol. Its IUPAC name is [phenyl-(tridecylamino)methyl]phosphonic acid.

Molecular Properties

Compound Name[phenyl-(tridecylamino)methyl]phosphonic acid
PubChem CID134917630
Molecular FormulaC20H36NO3P
Molecular Weight369.49 g/mol
Exact Mass369.24
IUPAC Name[phenyl-(tridecylamino)methyl]phosphonic acid
SMILESCCCCCCCCCCCCCNC(c1ccccc1)P(=O)(O)O
InChIInChI=1S/C20H36NO3P/c1-2-3-4-5-6-7-8-9-10-11-15-18-21-20(25(22,23)24)19-16-13-12-14-17-19/h12-14,16-17,20-21H,2-11,15,18H2,1H3,(H2,22,23,24)
InChIKeyBEMYIVLRLJLIHQ-UHFFFAOYSA-N
XLogP5.76
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 55.76
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

[(S)-(decylamino)-phenylmethyl]phosphonic acid
CID 98130579
N-benzhydryldecan-1-amine
CID 57251579
N-benzhydryloctan-1-amine;hydrate
CID 173441566
N-[(1R)-1-phenylethyl]heptan-1-amine
CID 14866487
N-benzhydrylhexan-1-amine;hydrate
CID 173442267
N-benzhydrylhexan-1-amine;hydrochloride
CID 173426900
N-benzhydryldecan-1-amine;hydrochloride
CID 173427301
(2R)-2-(pentylamino)-2-phenylacetic acid
CID 94357515
N-(1-phenylethyl)octadecan-1-amine;hydrochloride
CID 173151807
[(dodecylamino)-phenylmethyl]phosphonous acid
CID 57186743
N-(1-phenylpentyl)heptan-1-amine
CID 10084030
N-pentyl-1-phenyldecan-1-amine
CID 10380274

Frequently Asked Questions

What is the IUPAC name of [phenyl-(tridecylamino)methyl]phosphonic acid?
The IUPAC name of [phenyl-(tridecylamino)methyl]phosphonic acid (CID 134917630) is [phenyl-(tridecylamino)methyl]phosphonic acid.
What is the SMILES notation for [phenyl-(tridecylamino)methyl]phosphonic acid?
The canonical SMILES for [phenyl-(tridecylamino)methyl]phosphonic acid is CCCCCCCCCCCCCNC(c1ccccc1)P(=O)(O)O.
What is the InChIKey of [phenyl-(tridecylamino)methyl]phosphonic acid?
The InChIKey is BEMYIVLRLJLIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36NO3P/c1-2-3-4-5-6-7-8-9-10-11-15-18-21-20(25(22,23)24)19-16-13-12-14-17-19/h12-14,16-17,20-21H,2-11,15,18H2,1H3,(H2,22,23,24).
What are the key properties of [phenyl-(tridecylamino)methyl]phosphonic acid?
[phenyl-(tridecylamino)methyl]phosphonic acid has a molecular weight of 369.49 g/mol, XLogP of 5.76, 15 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-(tridecylamino)methyl]phosphonic acid is sourced from PubChem (CID 134917630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).