3-(tert-butylamino)propylphosphonic acid

C7H18NO3P — CID 58400627

IUPAC3-(tert-butylamino)propylphosphonic acid
SMILESCC(C)(C)NCCCP(=O)(O)O
InChIInChI=1S/C7H18NO3P/c1-7(2,3)8-5-4-6-12(9,10)11/h8H,4-6H2,1-3H3,(H2,9,10,11)
InChIKeyVCENGHQJWVMXBE-UHFFFAOYSA-N
MW195.20 g/mol
LogP0.94
Rot. Bonds4

About 3-(tert-butylamino)propylphosphonic acid

3-(tert-butylamino)propylphosphonic acid (PubChem CID 58400627) has the molecular formula C7H18NO3P and a molecular weight of 195.20 g/mol. Its IUPAC name is 3-(tert-butylamino)propylphosphonic acid.

Molecular Properties

Compound Name3-(tert-butylamino)propylphosphonic acid
PubChem CID58400627
Molecular FormulaC7H18NO3P
Molecular Weight195.20 g/mol
Exact Mass195.10
IUPAC Name3-(tert-butylamino)propylphosphonic acid
SMILESCC(C)(C)NCCCP(=O)(O)O
InChIInChI=1S/C7H18NO3P/c1-7(2,3)8-5-4-6-12(9,10)11/h8H,4-6H2,1-3H3,(H2,9,10,11)
InChIKeyVCENGHQJWVMXBE-UHFFFAOYSA-N
XLogP0.94
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

P-(1-(Butylamino)-1-methylethyl)phosphinic acid
CID 72084
Butaphosphan
CID 6328684
[2-(Butylamino)-1-phosphono-ethyl]phosphonic acid
CID 15390275
[2-(Isobutylamino)-1-phosphono-ethyl]phosphonic acid
CID 15390278
[2-(Tert-butylamino)-1-phosphono-ethyl]phosphonic acid
CID 19689018
[1-Phosphono-2-(sec-butylamino)ethyl]phosphonic acid
CID 44451344
[1-Amino-2-(2-methylpropylamino)ethyl]phosphonic acid
CID 127048872
(3-(Methylamino)propyl)phosphonic acid
CID 12557429
Butaphosphone
CID 3082402
3-(2-Aminoethylamino)butylphosphonic acid
CID 57078809
1-(Propylamino)ethylphosphonic acid
CID 12596023
1-(Propan-2-ylamino)ethylphosphonic acid
CID 12596024

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)propylphosphonic acid?
The IUPAC name of 3-(tert-butylamino)propylphosphonic acid (CID 58400627) is 3-(tert-butylamino)propylphosphonic acid.
What is the SMILES notation for 3-(tert-butylamino)propylphosphonic acid?
The canonical SMILES for 3-(tert-butylamino)propylphosphonic acid is CC(C)(C)NCCCP(=O)(O)O.
What is the InChIKey of 3-(tert-butylamino)propylphosphonic acid?
The InChIKey is VCENGHQJWVMXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18NO3P/c1-7(2,3)8-5-4-6-12(9,10)11/h8H,4-6H2,1-3H3,(H2,9,10,11).
What are the key properties of 3-(tert-butylamino)propylphosphonic acid?
3-(tert-butylamino)propylphosphonic acid has a molecular weight of 195.20 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)propylphosphonic acid is sourced from PubChem (CID 58400627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).