N,N-dideuterio-2-methoxyaniline

C7H9NO — CID 100982706

IUPACN,N-dideuterio-2-methoxyaniline
SMILES[2H]N([2H])c1ccccc1OC
InChIInChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3/i/hD2
InChIKeyVMPITZXILSNTON-ZSJDYOACSA-N
MW125.17 g/mol
LogP1.28
Rot. Bonds2

About N,N-dideuterio-2-methoxyaniline

N,N-dideuterio-2-methoxyaniline (PubChem CID 100982706) has the molecular formula C7H9NO and a molecular weight of 125.17 g/mol. Its IUPAC name is N,N-dideuterio-2-methoxyaniline.

Molecular Properties

Compound NameN,N-dideuterio-2-methoxyaniline
PubChem CID100982706
Molecular FormulaC7H9NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC NameN,N-dideuterio-2-methoxyaniline
SMILES[2H]N([2H])c1ccccc1OC
InChIInChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3/i/hD2
InChIKeyVMPITZXILSNTON-ZSJDYOACSA-N
XLogP1.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyaniline;dihydrochloride
CID 69020746
2-methoxyaniline;titanium;trihydrochloride
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CID 102565201
1,2-dimethoxybenzene;dihydrochloride
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azane;1,2-dimethoxybenzene
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CID 159047028
2,6-dimethoxyaniline;ethane
CID 145233133
2,3-dihydroxybutanedioic acid;2-methoxyaniline
CID 175318404
1,2-dimethoxybenzene;molecular nitrogen;hydrochloride
CID 173306958
methanol;3-methoxybenzene-1,2-diamine
CID 174908169
2-hydroxybenzaldehyde;2-methoxyaniline
CID 174410348
2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine
CID 102223785

Frequently Asked Questions

What is the IUPAC name of N,N-dideuterio-2-methoxyaniline?
The IUPAC name of N,N-dideuterio-2-methoxyaniline (CID 100982706) is N,N-dideuterio-2-methoxyaniline.
What is the SMILES notation for N,N-dideuterio-2-methoxyaniline?
The canonical SMILES for N,N-dideuterio-2-methoxyaniline is [2H]N([2H])c1ccccc1OC.
What is the InChIKey of N,N-dideuterio-2-methoxyaniline?
The InChIKey is VMPITZXILSNTON-ZSJDYOACSA-N. The full InChI is InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3/i/hD2.
What are the key properties of N,N-dideuterio-2-methoxyaniline?
N,N-dideuterio-2-methoxyaniline has a molecular weight of 125.17 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dideuterio-2-methoxyaniline is sourced from PubChem (CID 100982706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).