(1-methylpiperazin-2-yl)methyl dihydrogen phosphate

C6H15N2O4P — CID 68639832

IUPAC(1-methylpiperazin-2-yl)methyl dihydrogen phosphate
SMILESCN1CCNCC1COP(=O)(O)O
InChIInChI=1S/C6H15N2O4P/c1-8-3-2-7-4-6(8)5-12-13(9,10)11/h6-7H,2-5H2,1H3,(H2,9,10,11)
InChIKeyISBVHTVBGFKBMN-UHFFFAOYSA-N
MW210.17 g/mol
LogP-1.00
Rot. Bonds3

About (1-methylpiperazin-2-yl)methyl dihydrogen phosphate

(1-methylpiperazin-2-yl)methyl dihydrogen phosphate (PubChem CID 68639832) has the molecular formula C6H15N2O4P and a molecular weight of 210.17 g/mol. Its IUPAC name is (1-methylpiperazin-2-yl)methyl dihydrogen phosphate.

Molecular Properties

Compound Name(1-methylpiperazin-2-yl)methyl dihydrogen phosphate
PubChem CID68639832
Molecular FormulaC6H15N2O4P
Molecular Weight210.17 g/mol
Exact Mass210.08
IUPAC Name(1-methylpiperazin-2-yl)methyl dihydrogen phosphate
SMILESCN1CCNCC1COP(=O)(O)O
InChIInChI=1S/C6H15N2O4P/c1-8-3-2-7-4-6(8)5-12-13(9,10)11/h6-7H,2-5H2,1H3,(H2,9,10,11)
InChIKeyISBVHTVBGFKBMN-UHFFFAOYSA-N
XLogP-1.00
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.17
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(methoxymethyl)-1-methylpiperazine;hydrochloride
CID 178190513
2-[(1-methylpiperazin-2-yl)methoxy]acetic acid
CID 83817784
[(2R)-1-methylpiperazin-2-yl]methanol
CID 51669493
(1-methylpiperazin-2-yl)methanol;dihydrochloride
CID 57481582
[(2R)-1-methylpiperazin-2-yl]methanol;dihydrochloride
CID 68807416
(2S)-2-(2-fluoroethyl)-1-methylpiperazine
CID 124660399
ethane;(1-methylpiperazin-2-yl)methanethiol
CID 171068891
1-(1-methylpiperazin-2-yl)propan-2-amine
CID 116941733
3-methyl-1-(1-methylpiperazin-2-yl)butan-2-one
CID 116920060
1-cyclopentyl-N-[(1-methylpiperazin-2-yl)methyl]methanamine
CID 115238393
(1-methylpiperazin-2-yl)methanesulfonamide
CID 139343232
1-cyclobutyl-2-(1-methylpiperazin-2-yl)ethanone
CID 116920123

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperazin-2-yl)methyl dihydrogen phosphate?
The IUPAC name of (1-methylpiperazin-2-yl)methyl dihydrogen phosphate (CID 68639832) is (1-methylpiperazin-2-yl)methyl dihydrogen phosphate.
What is the SMILES notation for (1-methylpiperazin-2-yl)methyl dihydrogen phosphate?
The canonical SMILES for (1-methylpiperazin-2-yl)methyl dihydrogen phosphate is CN1CCNCC1COP(=O)(O)O.
What is the InChIKey of (1-methylpiperazin-2-yl)methyl dihydrogen phosphate?
The InChIKey is ISBVHTVBGFKBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N2O4P/c1-8-3-2-7-4-6(8)5-12-13(9,10)11/h6-7H,2-5H2,1H3,(H2,9,10,11).
What are the key properties of (1-methylpiperazin-2-yl)methyl dihydrogen phosphate?
(1-methylpiperazin-2-yl)methyl dihydrogen phosphate has a molecular weight of 210.17 g/mol, XLogP of -1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperazin-2-yl)methyl dihydrogen phosphate is sourced from PubChem (CID 68639832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).