2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid

C8H21N2O3PS — CID 177119406

IUPAC2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid
SMILESCC(C)NCCCNCCSP(=O)(O)O
InChIInChI=1S/C8H21N2O3PS/c1-8(2)10-5-3-4-9-6-7-15-14(11,12)13/h8-10H,3-7H2,1-2H3,(H2,11,12,13)
InChIKeyKCNDQZODJXGOED-UHFFFAOYSA-N
MW256.31 g/mol
LogP0.79
Rot. Bonds9

About 2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid

2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid (PubChem CID 177119406) has the molecular formula C8H21N2O3PS and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid.

Molecular Properties

Compound Name2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid
PubChem CID177119406
Molecular FormulaC8H21N2O3PS
Molecular Weight256.31 g/mol
Exact Mass256.10
IUPAC Name2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid
SMILESCC(C)NCCCNCCSP(=O)(O)O
InChIInChI=1S/C8H21N2O3PS/c1-8(2)10-5-3-4-9-6-7-15-14(11,12)13/h8-10H,3-7H2,1-2H3,(H2,11,12,13)
InChIKeyKCNDQZODJXGOED-UHFFFAOYSA-N
XLogP0.79
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 50.79
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'}

Analyze 2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate
CID 171382657
3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate
CID 21116412
N'-(2-aminoethyl)-N-[5-(propan-2-ylamino)pentyl]pentane-1,5-diamine;N'-[5-[5-(propan-2-ylamino)pentylamino]pentyl]pentane-1,5-diamine;N'-[5-(propan-2-ylamino)pentyl]pentane-1,5-diamine;N'-[3-(propan-2-ylamino)propyl]butane-1,4-diamine;N'-[3-(propan-2-ylamino)propyl]octane-1,8-diamine
CID 158904101
N-(2,2-dimethylpropyl)-N'-propan-2-ylpropane-1,3-diamine
CID 61166306
N'-[3-[methyl(propan-2-yl)amino]propyl]-N-[3-(propan-2-ylamino)propyl]butane-1,4-diamine
CID 138492017
N-octyloctan-1-amine;5-(propan-2-ylamino)pentan-1-ol
CID 21412290
4-(2-methylpropylsulfanyl)-N-propan-2-ylbutan-1-amine
CID 62577982
3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-(propylamino)propyl]propanamide
CID 168959857
4-(propan-2-ylamino)butan-1-ol
CID 12950986
N'-propan-2-yl-N-(2,3,3-trimethylbutyl)propane-1,3-diamine
CID 83144622
decylsulfanylphosphonic acid
CID 21217457
2-methyl-6-(propan-2-ylamino)hex-1-en-3-one
CID 116558170

Frequently Asked Questions

What is the IUPAC name of 2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid?
The IUPAC name of 2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid (CID 177119406) is 2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid.
What is the SMILES notation for 2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid?
The canonical SMILES for 2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid is CC(C)NCCCNCCSP(=O)(O)O.
What is the InChIKey of 2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid?
The InChIKey is KCNDQZODJXGOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N2O3PS/c1-8(2)10-5-3-4-9-6-7-15-14(11,12)13/h8-10H,3-7H2,1-2H3,(H2,11,12,13).
What are the key properties of 2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid?
2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid has a molecular weight of 256.31 g/mol, XLogP of 0.79, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid is sourced from PubChem (CID 177119406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).