3-[(3-bromo-4-decoxy-5-methoxyphenyl)methylamino]propylphosphonic acid

C21H37BrNO5P — CID 10311227

IUPAC3-[(3-bromo-4-decoxy-5-methoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIInChI=1S/C21H37BrNO5P/c1-3-4-5-6-7-8-9-10-13-28-21-19(22)15-18(16-20(21)27-2)17-23-12-11-14-29(24,25)26/h15-16,23H,3-14,17H2,1-2H3,(H2,24,25,26)
InChIKeyWTJGTMFQALCKRT-UHFFFAOYSA-N
MW494.41 g/mol
LogP5.63
Rot. Bonds17

About 3-[(3-bromo-4-decoxy-5-methoxyphenyl)methylamino]propylphosphonic acid

3-[(3-bromo-4-decoxy-5-methoxyphenyl)methylamino]propylphosphonic acid (PubChem CID 10311227) has the molecular formula C21H37BrNO5P and a molecular weight of 494.41 g/mol. Its IUPAC name is 3-[(3-bromo-4-decoxy-5-methoxyphenyl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-decoxy-5-methoxyphenyl)methylamino]propylphosphonic acid
PubChem CID10311227
Molecular FormulaC21H37BrNO5P
Molecular Weight494.41 g/mol
Exact Mass493.16
IUPAC Name3-[(3-bromo-4-decoxy-5-methoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIInChI=1S/C21H37BrNO5P/c1-3-4-5-6-7-8-9-10-13-28-21-19(22)15-18(16-20(21)27-2)17-23-12-11-14-29(24,25)26/h15-16,23H,3-14,17H2,1-2H3,(H2,24,25,26)
InChIKeyWTJGTMFQALCKRT-UHFFFAOYSA-N
XLogP5.63
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.41
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

[3-(3-Bromo-4-octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10310253
N-(3-bromo-4-butoxy-5-methoxybenzyl)-N-[3-(4-morpholinyl)propyl]amine
CID 23723100
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-2-methyl-1-propanamine hydrochloride
CID 2962375
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-2-phenylethanamine hydrochloride
CID 2962427
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-1-butanamine hydrochloride
CID 2984782
[3-(3-Bromo-4-hexyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 9824415
[3-(3-Ethoxy-4-octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10126736
3-(3-Bromo-5-methoxy-4-(octyloxy)benzylamino)propylphosphonic acid
CID 10127776
[3-(3-Methoxy-5-methyl-4-octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10173002
[3-(3-Bromo-5-methoxy-4-nonyloxy-benzylamino)-propyl]-phosphonic acid
CID 10174181
[3-(3-Bromo-5-methoxy-4-undecyloxy-benzylamino)-propyl]-phosphonic acid
CID 10174548
[3-(3-Methoxy-4-octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10287343

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-decoxy-5-methoxyphenyl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(3-bromo-4-decoxy-5-methoxyphenyl)methylamino]propylphosphonic acid (CID 10311227) is 3-[(3-bromo-4-decoxy-5-methoxyphenyl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(3-bromo-4-decoxy-5-methoxyphenyl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(3-bromo-4-decoxy-5-methoxyphenyl)methylamino]propylphosphonic acid is CCCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC.
What is the InChIKey of 3-[(3-bromo-4-decoxy-5-methoxyphenyl)methylamino]propylphosphonic acid?
The InChIKey is WTJGTMFQALCKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37BrNO5P/c1-3-4-5-6-7-8-9-10-13-28-21-19(22)15-18(16-20(21)27-2)17-23-12-11-14-29(24,25)26/h15-16,23H,3-14,17H2,1-2H3,(H2,24,25,26).
What are the key properties of 3-[(3-bromo-4-decoxy-5-methoxyphenyl)methylamino]propylphosphonic acid?
3-[(3-bromo-4-decoxy-5-methoxyphenyl)methylamino]propylphosphonic acid has a molecular weight of 494.41 g/mol, XLogP of 5.63, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-decoxy-5-methoxyphenyl)methylamino]propylphosphonic acid is sourced from PubChem (CID 10311227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).