[1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid

C13H24N2O7P2 — CID 19776440

IUPAC[1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid
SMILESCN(CCCCc1ccccn1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H24N2O7P2/c1-15(10-5-3-7-12-6-2-4-9-14-12)11-8-13(16,23(17,18)19)24(20,21)22/h2,4,6,9,16H,3,5,7-8,10-11H2,1H3,(H2,17,18,19)(H2,20,21,22)
InChIKeyDPDCUQPAXRVOGZ-UHFFFAOYSA-N
MW382.29 g/mol
LogP0.73
Rot. Bonds10

About [1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid

[1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid (PubChem CID 19776440) has the molecular formula C13H24N2O7P2 and a molecular weight of 382.29 g/mol. Its IUPAC name is [1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid
PubChem CID19776440
Molecular FormulaC13H24N2O7P2
Molecular Weight382.29 g/mol
Exact Mass382.11
IUPAC Name[1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid
SMILESCN(CCCCc1ccccn1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H24N2O7P2/c1-15(10-5-3-7-12-6-2-4-9-14-12)11-8-13(16,23(17,18)19)24(20,21)22/h2,4,6,9,16H,3,5,7-8,10-11H2,1H3,(H2,17,18,19)(H2,20,21,22)
InChIKeyDPDCUQPAXRVOGZ-UHFFFAOYSA-N
XLogP0.73
TPSA151.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

[1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid
CID 18542139
[1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid
CID 19776429
5-chloro-N-methyl-N-(2-pyridin-2-ylethyl)pentan-1-amine
CID 61289139
6-chloro-N-methyl-N-(2-pyridin-2-ylethyl)hexan-1-amine
CID 62229678
2-methyl-2-(methylamino)-6-[methyl(2-pyridin-2-ylethyl)amino]hexan-1-ol
CID 64796903
N',2,2-trimethyl-N'-(2-pyridin-2-ylethyl)hexane-1,6-diamine
CID 106707873
3-[methyl(2-pyridin-2-ylethyl)amino]propan-1-ol
CID 43393524
1-amino-2-methyl-5-[methyl(2-pyridin-2-ylethyl)amino]pentan-2-ol
CID 64819411
2-methyl-4-[methyl(pyridin-2-ylmethyl)amino]butan-2-ol
CID 79360655
4-[methyl(2-pyridin-2-ylethyl)amino]butanehydrazide
CID 63572869
[1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid
CID 57022628
2-(5,5-dimethylhexyl)pyridine
CID 151657269

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid (CID 19776440) is [1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid is CN(CCCCc1ccccn1)CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid?
The InChIKey is DPDCUQPAXRVOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O7P2/c1-15(10-5-3-7-12-6-2-4-9-14-12)11-8-13(16,23(17,18)19)24(20,21)22/h2,4,6,9,16H,3,5,7-8,10-11H2,1H3,(H2,17,18,19)(H2,20,21,22).
What are the key properties of [1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid?
[1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid has a molecular weight of 382.29 g/mol, XLogP of 0.73, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 19776440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).