[3-amino-5-(4-octylphenyl)pentyl]phosphonic acid

C19H34NO3P — CID 10172338

IUPAC[3-amino-5-(4-octylphenyl)pentyl]phosphonic acid
SMILESCCCCCCCCc1ccc(CCC(N)CCP(=O)(O)O)cc1
InChIInChI=1S/C19H34NO3P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20)15-16-24(21,22)23/h9-12,19H,2-8,13-16,20H2,1H3,(H2,21,22,23)
InChIKeyAAEVPRISMKXZKU-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.42
Rot. Bonds13

About [3-amino-5-(4-octylphenyl)pentyl]phosphonic acid

[3-amino-5-(4-octylphenyl)pentyl]phosphonic acid (PubChem CID 10172338) has the molecular formula C19H34NO3P and a molecular weight of 355.46 g/mol. Its IUPAC name is [3-amino-5-(4-octylphenyl)pentyl]phosphonic acid.

Molecular Properties

Compound Name[3-amino-5-(4-octylphenyl)pentyl]phosphonic acid
PubChem CID10172338
Molecular FormulaC19H34NO3P
Molecular Weight355.46 g/mol
Exact Mass355.23
IUPAC Name[3-amino-5-(4-octylphenyl)pentyl]phosphonic acid
SMILESCCCCCCCCc1ccc(CCC(N)CCP(=O)(O)O)cc1
InChIInChI=1S/C19H34NO3P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20)15-16-24(21,22)23/h9-12,19H,2-8,13-16,20H2,1H3,(H2,21,22,23)
InChIKeyAAEVPRISMKXZKU-UHFFFAOYSA-N
XLogP4.42
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.42
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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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(4-octylphenyl)pentyl]phosphonic acid?
The IUPAC name of [3-amino-5-(4-octylphenyl)pentyl]phosphonic acid (CID 10172338) is [3-amino-5-(4-octylphenyl)pentyl]phosphonic acid.
What is the SMILES notation for [3-amino-5-(4-octylphenyl)pentyl]phosphonic acid?
The canonical SMILES for [3-amino-5-(4-octylphenyl)pentyl]phosphonic acid is CCCCCCCCc1ccc(CCC(N)CCP(=O)(O)O)cc1.
What is the InChIKey of [3-amino-5-(4-octylphenyl)pentyl]phosphonic acid?
The InChIKey is AAEVPRISMKXZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34NO3P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20)15-16-24(21,22)23/h9-12,19H,2-8,13-16,20H2,1H3,(H2,21,22,23).
What are the key properties of [3-amino-5-(4-octylphenyl)pentyl]phosphonic acid?
[3-amino-5-(4-octylphenyl)pentyl]phosphonic acid has a molecular weight of 355.46 g/mol, XLogP of 4.42, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(4-octylphenyl)pentyl]phosphonic acid is sourced from PubChem (CID 10172338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).