[1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid

C12H20NO3P — CID 130623996

IUPAC[1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid
SMILESCC(C)(C)C(NCc1ccccc1)P(=O)(O)O
InChIInChI=1S/C12H20NO3P/c1-12(2,3)11(17(14,15)16)13-9-10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3,(H2,14,15,16)
InChIKeyIRCUPRZOQOGXTA-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.33
Rot. Bonds4

About [1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid

[1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid (PubChem CID 130623996) has the molecular formula C12H20NO3P and a molecular weight of 257.27 g/mol. Its IUPAC name is [1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid.

Molecular Properties

Compound Name[1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid
PubChem CID130623996
Molecular FormulaC12H20NO3P
Molecular Weight257.27 g/mol
Exact Mass257.12
IUPAC Name[1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid
SMILESCC(C)(C)C(NCc1ccccc1)P(=O)(O)O
InChIInChI=1S/C12H20NO3P/c1-12(2,3)11(17(14,15)16)13-9-10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3,(H2,14,15,16)
InChIKeyIRCUPRZOQOGXTA-UHFFFAOYSA-N
XLogP2.33
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylamino)-3,3-dimethylbutan-1-ol
CID 54563298
[(1S)-1-(benzylamino)-2-methylpropyl]-(2-phenylethyl)phosphinic acid
CID 949709
N-benzyl-2,2-dimethylpentan-3-amine
CID 11206526
3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
CID 7079116
3-(benzylamino)-6,6-difluoro-5,5-dimethylhexan-2-one
CID 167608040
3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
CID 3460999
3-(benzylamino)-4,4-dimethylpentan-1-ol
CID 103949930
2-(benzylamino)-3,3-dimethylbutanenitrile
CID 10679630
(1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-2,2-dimethylpropan-1-amine
CID 135055739
[2-(benzylamino)-3,3-dimethylbutyl] carbamate
CID 91176107
[(R)-(benzylamino)-phenylmethyl]-(hydroxymethyl)phosphinic acid
CID 950630
acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid
CID 71349459

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid?
The IUPAC name of [1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid (CID 130623996) is [1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid.
What is the SMILES notation for [1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid?
The canonical SMILES for [1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid is CC(C)(C)C(NCc1ccccc1)P(=O)(O)O.
What is the InChIKey of [1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid?
The InChIKey is IRCUPRZOQOGXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO3P/c1-12(2,3)11(17(14,15)16)13-9-10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3,(H2,14,15,16).
What are the key properties of [1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid?
[1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid has a molecular weight of 257.27 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid is sourced from PubChem (CID 130623996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).