[(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid

C12H19ClNO4P — CID 172798184

IUPAC[(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid
SMILESCON(Cc1ccc(C(C)(C)C)cc1Cl)P(=O)(O)O
InChIInChI=1S/C12H19ClNO4P/c1-12(2,3)10-6-5-9(11(13)7-10)8-14(18-4)19(15,16)17/h5-7H,8H2,1-4H3,(H2,15,16,17)
InChIKeyQMLRWYSZYRNYHZ-UHFFFAOYSA-N
MW307.71 g/mol
LogP3.09
Rot. Bonds4

About [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid

[(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid (PubChem CID 172798184) has the molecular formula C12H19ClNO4P and a molecular weight of 307.71 g/mol. Its IUPAC name is [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid.

Molecular Properties

Compound Name[(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid
PubChem CID172798184
Molecular FormulaC12H19ClNO4P
Molecular Weight307.71 g/mol
Exact Mass307.07
IUPAC Name[(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid
SMILESCON(Cc1ccc(C(C)(C)C)cc1Cl)P(=O)(O)O
InChIInChI=1S/C12H19ClNO4P/c1-12(2,3)10-6-5-9(11(13)7-10)8-14(18-4)19(15,16)17/h5-7H,8H2,1-4H3,(H2,15,16,17)
InChIKeyQMLRWYSZYRNYHZ-UHFFFAOYSA-N
XLogP3.09
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.71
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-amino-2-chlorophenyl)methyl]-N-methoxy-2,2-dimethylpropanamide
CID 134122442
4-tert-butyl-2-chloro-1-(2-methylpropyl)benzene
CID 118359640
2-[3-chloro-4-(methoxymethyl)phenyl]propan-2-ol
CID 117306056
2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid
CID 84698117
4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669921
N-[(2,4-dichlorophenyl)methyl]-2,2-dimethylpropanehydrazide
CID 178067840
1-[(2-chloro-4-methoxyphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 111824359
(4-tert-butyl-2-chlorophenyl) N,N-dimethylcarbamate
CID 102226653
2-(3-chloro-4-ethylphenyl)-2-methylpropan-1-amine
CID 105424639
4-tert-butyl-2-chloro-N,N-dimethylbenzamide
CID 69030370
2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115133466
N-[(2,4-dichlorophenyl)methyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 62847986

Frequently Asked Questions

What is the IUPAC name of [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid?
The IUPAC name of [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid (CID 172798184) is [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid.
What is the SMILES notation for [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid?
The canonical SMILES for [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid is CON(Cc1ccc(C(C)(C)C)cc1Cl)P(=O)(O)O.
What is the InChIKey of [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid?
The InChIKey is QMLRWYSZYRNYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClNO4P/c1-12(2,3)10-6-5-9(11(13)7-10)8-14(18-4)19(15,16)17/h5-7H,8H2,1-4H3,(H2,15,16,17).
What are the key properties of [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid?
[(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid has a molecular weight of 307.71 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid is sourced from PubChem (CID 172798184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).