(1,4-diamino-4-methyl-1-pyridin-3-ylpentan-2-yl)phosphonic acid

C11H20N3O3P — CID 18757002

IUPAC(1,4-diamino-4-methyl-1-pyridin-3-ylpentan-2-yl)phosphonic acid
SMILESCC(C)(N)CC(C(N)c1cccnc1)P(=O)(O)O
InChIInChI=1S/C11H20N3O3P/c1-11(2,13)6-9(18(15,16)17)10(12)8-4-3-5-14-7-8/h3-5,7,9-10H,6,12-13H2,1-2H3,(H2,15,16,17)
InChIKeyHXWDIYSFZWQXBZ-UHFFFAOYSA-N
MW273.27 g/mol
LogP0.76
Rot. Bonds5

About (1,4-diamino-4-methyl-1-pyridin-3-ylpentan-2-yl)phosphonic acid

(1,4-diamino-4-methyl-1-pyridin-3-ylpentan-2-yl)phosphonic acid (PubChem CID 18757002) has the molecular formula C11H20N3O3P and a molecular weight of 273.27 g/mol. Its IUPAC name is (1,4-diamino-4-methyl-1-pyridin-3-ylpentan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(1,4-diamino-4-methyl-1-pyridin-3-ylpentan-2-yl)phosphonic acid
PubChem CID18757002
Molecular FormulaC11H20N3O3P
Molecular Weight273.27 g/mol
Exact Mass273.12
IUPAC Name(1,4-diamino-4-methyl-1-pyridin-3-ylpentan-2-yl)phosphonic acid
SMILESCC(C)(N)CC(C(N)c1cccnc1)P(=O)(O)O
InChIInChI=1S/C11H20N3O3P/c1-11(2,13)6-9(18(15,16)17)10(12)8-4-3-5-14-7-8/h3-5,7,9-10H,6,12-13H2,1-2H3,(H2,15,16,17)
InChIKeyHXWDIYSFZWQXBZ-UHFFFAOYSA-N
XLogP0.76
TPSA122.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-methyl-4-pyridin-3-ylbutan-2-amine
CID 130538853
(1S,2S)-1,2-dipyridin-3-ylethane-1,2-diamine
CID 30682697
1-N,1-N,3-trimethyl-1-pyridin-3-ylbutane-1,3-diamine
CID 116905090
(1S)-2-methyl-1-pyridin-3-ylbutan-1-amine
CID 130856661
4-amino-2,2-dimethyl-4-pyridin-3-ylbutanoic acid
CID 116938534
(1S,2R)-1-amino-1-pyridin-3-ylbutan-2-ol
CID 130710949
3,4-diamino-4-pyridin-3-ylbutanoic acid
CID 116942862
2-methyl-1-pyridin-3-ylpropane-1,3-diamine
CID 116933165
2-[amino(pyridin-3-yl)methyl]-3-methylbutan-1-ol
CID 116945678
2-amino-3,3-dimethyl-1-pyridin-3-ylbutan-1-ol
CID 164650292
(4S)-4-amino-4-pyridin-3-ylbutan-2-one
CID 59038480
2-methyl-1-pyridin-3-ylpentan-1-amine
CID 115799302

Frequently Asked Questions

What is the IUPAC name of (1,4-diamino-4-methyl-1-pyridin-3-ylpentan-2-yl)phosphonic acid?
The IUPAC name of (1,4-diamino-4-methyl-1-pyridin-3-ylpentan-2-yl)phosphonic acid (CID 18757002) is (1,4-diamino-4-methyl-1-pyridin-3-ylpentan-2-yl)phosphonic acid.
What is the SMILES notation for (1,4-diamino-4-methyl-1-pyridin-3-ylpentan-2-yl)phosphonic acid?
The canonical SMILES for (1,4-diamino-4-methyl-1-pyridin-3-ylpentan-2-yl)phosphonic acid is CC(C)(N)CC(C(N)c1cccnc1)P(=O)(O)O.
What is the InChIKey of (1,4-diamino-4-methyl-1-pyridin-3-ylpentan-2-yl)phosphonic acid?
The InChIKey is HXWDIYSFZWQXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N3O3P/c1-11(2,13)6-9(18(15,16)17)10(12)8-4-3-5-14-7-8/h3-5,7,9-10H,6,12-13H2,1-2H3,(H2,15,16,17).
What are the key properties of (1,4-diamino-4-methyl-1-pyridin-3-ylpentan-2-yl)phosphonic acid?
(1,4-diamino-4-methyl-1-pyridin-3-ylpentan-2-yl)phosphonic acid has a molecular weight of 273.27 g/mol, XLogP of 0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-diamino-4-methyl-1-pyridin-3-ylpentan-2-yl)phosphonic acid is sourced from PubChem (CID 18757002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).