1-amino-1-(3-aminophenyl)-3,3-dideuteriopropan-1-ol

C9H14N2O — CID 141417035

IUPAC1-amino-1-(3-aminophenyl)-3,3-dideuteriopropan-1-ol
SMILES[2H]C([2H])CC(N)(O)c1cccc(N)c1
InChIInChI=1S/C9H14N2O/c1-2-9(11,12)7-4-3-5-8(10)6-7/h3-6,12H,2,10-11H2,1H3/i1D2
InChIKeyKSYYPHAYLVWTSO-DICFDUPASA-N
MW168.24 g/mol
LogP0.78
Rot. Bonds3

About 1-amino-1-(3-aminophenyl)-3,3-dideuteriopropan-1-ol

1-amino-1-(3-aminophenyl)-3,3-dideuteriopropan-1-ol (PubChem CID 141417035) has the molecular formula C9H14N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-amino-1-(3-aminophenyl)-3,3-dideuteriopropan-1-ol.

Molecular Properties

Compound Name1-amino-1-(3-aminophenyl)-3,3-dideuteriopropan-1-ol
PubChem CID141417035
Molecular FormulaC9H14N2O
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-amino-1-(3-aminophenyl)-3,3-dideuteriopropan-1-ol
SMILES[2H]C([2H])CC(N)(O)c1cccc(N)c1
InChIInChI=1S/C9H14N2O/c1-2-9(11,12)7-4-3-5-8(10)6-7/h3-6,12H,2,10-11H2,1H3/i1D2
InChIKeyKSYYPHAYLVWTSO-DICFDUPASA-N
XLogP0.78
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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3-(2-amino-1,1,1-trifluoro-4-methoxybutan-2-yl)aniline
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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-(3-aminophenyl)-3,3-dideuteriopropan-1-ol?
The IUPAC name of 1-amino-1-(3-aminophenyl)-3,3-dideuteriopropan-1-ol (CID 141417035) is 1-amino-1-(3-aminophenyl)-3,3-dideuteriopropan-1-ol.
What is the SMILES notation for 1-amino-1-(3-aminophenyl)-3,3-dideuteriopropan-1-ol?
The canonical SMILES for 1-amino-1-(3-aminophenyl)-3,3-dideuteriopropan-1-ol is [2H]C([2H])CC(N)(O)c1cccc(N)c1.
What is the InChIKey of 1-amino-1-(3-aminophenyl)-3,3-dideuteriopropan-1-ol?
The InChIKey is KSYYPHAYLVWTSO-DICFDUPASA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-9(11,12)7-4-3-5-8(10)6-7/h3-6,12H,2,10-11H2,1H3/i1D2.
What are the key properties of 1-amino-1-(3-aminophenyl)-3,3-dideuteriopropan-1-ol?
1-amino-1-(3-aminophenyl)-3,3-dideuteriopropan-1-ol has a molecular weight of 168.24 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-(3-aminophenyl)-3,3-dideuteriopropan-1-ol is sourced from PubChem (CID 141417035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).