4-amino-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol

C9H14N2O — CID 45039184

IUPAC4-amino-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol
SMILES[2H]C([2H])([2H])C([2H])([2H])NCc1cc(N)ccc1O
InChIInChI=1S/C9H14N2O/c1-2-11-6-7-5-8(10)3-4-9(7)12/h3-5,11-12H,2,6,10H2,1H3/i1D3,2D2
InChIKeyCHECSLQUJPKGOB-ZBJDZAJPSA-N
MW171.25 g/mol
LogP1.08
Rot. Bonds4

About 4-amino-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol

4-amino-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol (PubChem CID 45039184) has the molecular formula C9H14N2O and a molecular weight of 171.25 g/mol. Its IUPAC name is 4-amino-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol.

Molecular Properties

Compound Name4-amino-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol
PubChem CID45039184
Molecular FormulaC9H14N2O
Molecular Weight171.25 g/mol
Exact Mass171.14
IUPAC Name4-amino-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol
SMILES[2H]C([2H])([2H])C([2H])([2H])NCc1cc(N)ccc1O
InChIInChI=1S/C9H14N2O/c1-2-11-6-7-5-8(10)3-4-9(7)12/h3-5,11-12H,2,6,10H2,1H3/i1D3,2D2
InChIKeyCHECSLQUJPKGOB-ZBJDZAJPSA-N
XLogP1.08
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.25
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol?
The IUPAC name of 4-amino-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol (CID 45039184) is 4-amino-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol.
What is the SMILES notation for 4-amino-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol?
The canonical SMILES for 4-amino-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol is [2H]C([2H])([2H])C([2H])([2H])NCc1cc(N)ccc1O.
What is the InChIKey of 4-amino-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol?
The InChIKey is CHECSLQUJPKGOB-ZBJDZAJPSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-11-6-7-5-8(10)3-4-9(7)12/h3-5,11-12H,2,6,10H2,1H3/i1D3,2D2.
What are the key properties of 4-amino-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol?
4-amino-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol has a molecular weight of 171.25 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol is sourced from PubChem (CID 45039184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).