[2-[1-ethoxypropyl-(2-methyl-1-phosphonopropan-2-yl)amino]-2-methylpropyl]phosphonic acid

C13H31NO7P2 — CID 87357786

IUPAC[2-[1-ethoxypropyl-(2-methyl-1-phosphonopropan-2-yl)amino]-2-methylpropyl]phosphonic acid
SMILESCCOC(CC)N(C(C)(C)CP(=O)(O)O)C(C)(C)CP(=O)(O)O
InChIInChI=1S/C13H31NO7P2/c1-7-11(21-8-2)14(12(3,4)9-22(15,16)17)13(5,6)10-23(18,19)20/h11H,7-10H2,1-6H3,(H2,15,16,17)(H2,18,19,20)
InChIKeyNUTYRDWPBUWGLK-UHFFFAOYSA-N
MW375.34 g/mol
LogP1.97
Rot. Bonds10

About [2-[1-ethoxypropyl-(2-methyl-1-phosphonopropan-2-yl)amino]-2-methylpropyl]phosphonic acid

[2-[1-ethoxypropyl-(2-methyl-1-phosphonopropan-2-yl)amino]-2-methylpropyl]phosphonic acid (PubChem CID 87357786) has the molecular formula C13H31NO7P2 and a molecular weight of 375.34 g/mol. Its IUPAC name is [2-[1-ethoxypropyl-(2-methyl-1-phosphonopropan-2-yl)amino]-2-methylpropyl]phosphonic acid.

Molecular Properties

Compound Name[2-[1-ethoxypropyl-(2-methyl-1-phosphonopropan-2-yl)amino]-2-methylpropyl]phosphonic acid
PubChem CID87357786
Molecular FormulaC13H31NO7P2
Molecular Weight375.34 g/mol
Exact Mass375.16
IUPAC Name[2-[1-ethoxypropyl-(2-methyl-1-phosphonopropan-2-yl)amino]-2-methylpropyl]phosphonic acid
SMILESCCOC(CC)N(C(C)(C)CP(=O)(O)O)C(C)(C)CP(=O)(O)O
InChIInChI=1S/C13H31NO7P2/c1-7-11(21-8-2)14(12(3,4)9-22(15,16)17)13(5,6)10-23(18,19)20/h11H,7-10H2,1-6H3,(H2,15,16,17)(H2,18,19,20)
InChIKeyNUTYRDWPBUWGLK-UHFFFAOYSA-N
XLogP1.97
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-(dimethylamino)-2-methylpropyl]phosphonic acid
CID 23422538
[1-ethoxypropyl(hydroxymethyl)amino]methanol
CID 18004311
(2-propyl-2-triethoxysilylpentyl)phosphonic acid
CID 174895590
1-[carbamoyl(sulfino)amino]-1-ethoxypropane
CID 174443786
1-[tert-butyl(diethoxymethyl)phosphoryl]-2-methylpropane
CID 19938716
4,4-diethoxybut-2-enylphosphonic acid
CID 74063343
butan-2-yloxy(tert-butyl)phosphinic acid
CID 118610091
1-hydroxypropylphosphonic acid
CID 12625401
1-ethoxyoctylphosphonic acid
CID 87594150
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-ethoxybutanoic acid
CID 87165682
(5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid
CID 87389718
1-(diethylamino)propyl phosphono hydrogen phosphate
CID 139908070

Frequently Asked Questions

What is the IUPAC name of [2-[1-ethoxypropyl-(2-methyl-1-phosphonopropan-2-yl)amino]-2-methylpropyl]phosphonic acid?
The IUPAC name of [2-[1-ethoxypropyl-(2-methyl-1-phosphonopropan-2-yl)amino]-2-methylpropyl]phosphonic acid (CID 87357786) is [2-[1-ethoxypropyl-(2-methyl-1-phosphonopropan-2-yl)amino]-2-methylpropyl]phosphonic acid.
What is the SMILES notation for [2-[1-ethoxypropyl-(2-methyl-1-phosphonopropan-2-yl)amino]-2-methylpropyl]phosphonic acid?
The canonical SMILES for [2-[1-ethoxypropyl-(2-methyl-1-phosphonopropan-2-yl)amino]-2-methylpropyl]phosphonic acid is CCOC(CC)N(C(C)(C)CP(=O)(O)O)C(C)(C)CP(=O)(O)O.
What is the InChIKey of [2-[1-ethoxypropyl-(2-methyl-1-phosphonopropan-2-yl)amino]-2-methylpropyl]phosphonic acid?
The InChIKey is NUTYRDWPBUWGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31NO7P2/c1-7-11(21-8-2)14(12(3,4)9-22(15,16)17)13(5,6)10-23(18,19)20/h11H,7-10H2,1-6H3,(H2,15,16,17)(H2,18,19,20).
What are the key properties of [2-[1-ethoxypropyl-(2-methyl-1-phosphonopropan-2-yl)amino]-2-methylpropyl]phosphonic acid?
[2-[1-ethoxypropyl-(2-methyl-1-phosphonopropan-2-yl)amino]-2-methylpropyl]phosphonic acid has a molecular weight of 375.34 g/mol, XLogP of 1.97, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-ethoxypropyl-(2-methyl-1-phosphonopropan-2-yl)amino]-2-methylpropyl]phosphonic acid is sourced from PubChem (CID 87357786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).