2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid

C9H22NO5P — CID 175621225

IUPAC2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid
SMILESCCCCOCC(O)CNCCP(=O)(O)O
InChIInChI=1S/C9H22NO5P/c1-2-3-5-15-8-9(11)7-10-4-6-16(12,13)14/h9-11H,2-8H2,1H3,(H2,12,13,14)
InChIKeyAGUWQBCJAXSQFD-UHFFFAOYSA-N
MW255.25 g/mol
LogP-0.07
Rot. Bonds10

About 2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid

2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid (PubChem CID 175621225) has the molecular formula C9H22NO5P and a molecular weight of 255.25 g/mol. Its IUPAC name is 2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid
PubChem CID175621225
Molecular FormulaC9H22NO5P
Molecular Weight255.25 g/mol
Exact Mass255.12
IUPAC Name2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid
SMILESCCCCOCC(O)CNCCP(=O)(O)O
InChIInChI=1S/C9H22NO5P/c1-2-3-5-15-8-9(11)7-10-4-6-16(12,13)14/h9-11H,2-8H2,1H3,(H2,12,13,14)
InChIKeyAGUWQBCJAXSQFD-UHFFFAOYSA-N
XLogP-0.07
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
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

1-pentoxy-3-(propylamino)propan-2-ol
CID 43275105
(2R)-1-(2-aminoethylamino)-3-butoxypropan-2-ol
CID 92574092
1-(2-butoxyethoxy)-3-(2-butoxyethylamino)propan-2-ol
CID 61171086
(2R)-1-[2-[[(2S)-2-hydroxy-3-pentoxypropyl]amino]ethylamino]-3-pentoxypropan-2-ol
CID 92765334
4-[(3-butoxy-2-hydroxypropyl)amino]butan-1-ol
CID 107263164
3-[(3-butoxy-2-hydroxypropyl)amino]propanamide
CID 107262577
4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol
CID 106246483
ethane;1-propoxy-3-(propylamino)propan-2-ol
CID 90907979
sodium 2-[(2-hydroxy-3-tetradecoxypropyl)amino]ethyl phosphate
CID 19694614
N-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide
CID 107266523
1-butoxy-3-(pent-4-ynylamino)propan-2-ol
CID 106221181
1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol
CID 107263105

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid?
The IUPAC name of 2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid (CID 175621225) is 2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid.
What is the SMILES notation for 2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid?
The canonical SMILES for 2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid is CCCCOCC(O)CNCCP(=O)(O)O.
What is the InChIKey of 2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid?
The InChIKey is AGUWQBCJAXSQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22NO5P/c1-2-3-5-15-8-9(11)7-10-4-6-16(12,13)14/h9-11H,2-8H2,1H3,(H2,12,13,14).
What are the key properties of 2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid?
2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid has a molecular weight of 255.25 g/mol, XLogP of -0.07, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid is sourced from PubChem (CID 175621225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).