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

C18H31BrNO5P — CID 10288370

IUPAC3-[(3-bromo-4-heptoxy-5-methoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIInChI=1S/C18H31BrNO5P/c1-3-4-5-6-7-10-25-18-16(19)12-15(13-17(18)24-2)14-20-9-8-11-26(21,22)23/h12-13,20H,3-11,14H2,1-2H3,(H2,21,22,23)
InChIKeyDQXSYKMXKITFAL-UHFFFAOYSA-N
MW452.33 g/mol
LogP4.46
Rot. Bonds14

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

3-[(3-bromo-4-heptoxy-5-methoxyphenyl)methylamino]propylphosphonic acid (PubChem CID 10288370) has the molecular formula C18H31BrNO5P and a molecular weight of 452.33 g/mol. Its IUPAC name is 3-[(3-bromo-4-heptoxy-5-methoxyphenyl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-heptoxy-5-methoxyphenyl)methylamino]propylphosphonic acid
PubChem CID10288370
Molecular FormulaC18H31BrNO5P
Molecular Weight452.33 g/mol
Exact Mass451.11
IUPAC Name3-[(3-bromo-4-heptoxy-5-methoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIInChI=1S/C18H31BrNO5P/c1-3-4-5-6-7-10-25-18-16(19)12-15(13-17(18)24-2)14-20-9-8-11-26(21,22)23/h12-13,20H,3-11,14H2,1-2H3,(H2,21,22,23)
InChIKeyDQXSYKMXKITFAL-UHFFFAOYSA-N
XLogP4.46
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 54.46
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
[3-(3-Bromo-4-decyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 10311227
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-heptoxy-5-methoxyphenyl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(3-bromo-4-heptoxy-5-methoxyphenyl)methylamino]propylphosphonic acid (CID 10288370) is 3-[(3-bromo-4-heptoxy-5-methoxyphenyl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(3-bromo-4-heptoxy-5-methoxyphenyl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(3-bromo-4-heptoxy-5-methoxyphenyl)methylamino]propylphosphonic acid is CCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC.
What is the InChIKey of 3-[(3-bromo-4-heptoxy-5-methoxyphenyl)methylamino]propylphosphonic acid?
The InChIKey is DQXSYKMXKITFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BrNO5P/c1-3-4-5-6-7-10-25-18-16(19)12-15(13-17(18)24-2)14-20-9-8-11-26(21,22)23/h12-13,20H,3-11,14H2,1-2H3,(H2,21,22,23).
What are the key properties of 3-[(3-bromo-4-heptoxy-5-methoxyphenyl)methylamino]propylphosphonic acid?
3-[(3-bromo-4-heptoxy-5-methoxyphenyl)methylamino]propylphosphonic acid has a molecular weight of 452.33 g/mol, XLogP of 4.46, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-heptoxy-5-methoxyphenyl)methylamino]propylphosphonic acid is sourced from PubChem (CID 10288370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).