1-amino-2,2-dimethylpropane-1,3-diol

C5H13NO2 — CID 54042346

IUPAC1-amino-2,2-dimethylpropane-1,3-diol
SMILESCC(C)(CO)C(N)O
InChIInChI=1S/C5H13NO2/c1-5(2,3-7)4(6)8/h4,7-8H,3,6H2,1-2H3
InChIKeyLNFJZOOKZVBYMN-UHFFFAOYSA-N
MW119.16 g/mol
LogP-0.72
Rot. Bonds2

About 1-amino-2,2-dimethylpropane-1,3-diol

1-amino-2,2-dimethylpropane-1,3-diol (PubChem CID 54042346) has the molecular formula C5H13NO2 and a molecular weight of 119.16 g/mol. Its IUPAC name is 1-amino-2,2-dimethylpropane-1,3-diol.

Molecular Properties

Compound Name1-amino-2,2-dimethylpropane-1,3-diol
PubChem CID54042346
Molecular FormulaC5H13NO2
Molecular Weight119.16 g/mol
Exact Mass119.09
IUPAC Name1-amino-2,2-dimethylpropane-1,3-diol
SMILESCC(C)(CO)C(N)O
InChIInChI=1S/C5H13NO2/c1-5(2,3-7)4(6)8/h4,7-8H,3,6H2,1-2H3
InChIKeyLNFJZOOKZVBYMN-UHFFFAOYSA-N
XLogP-0.72
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.16
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Propanol, 3-amino-2,2-dimethyl-
CID 117326
1-Amino-2,2-dimethyl-1-propanol
CID 3016233
2-Aminomethyl-1,3-propanediol
CID 10176108
2-(Aminomethyl)-2-(hydroxymethyl)-1,3-propanediol
CID 11355505
2-Methyl-2-[(methylamino)methyl]propane-1,3-diol
CID 15348371
[3-(Aminomethyl)oxetan-3-yl]methanol
CID 18706850
2-(Aminomethyl)-2-methylpropane-1,3-diol
CID 20558493
3-Amino-2-(methoxymethyl)propan-1-ol
CID 117273617
1-Amino-2,2-bis(hydroxymethyl)-1,3-propanediol
CID 57349308
2,2-Bis(aminomethyl)propane-1,3-diol
CID 60506
Amino-2-hydroxymethyl-1,3-propanediol
CID 15292907
Tris(hydroxymethyl)aminoethane hydrochloride
CID 85784466

Frequently Asked Questions

What is the IUPAC name of 1-amino-2,2-dimethylpropane-1,3-diol?
The IUPAC name of 1-amino-2,2-dimethylpropane-1,3-diol (CID 54042346) is 1-amino-2,2-dimethylpropane-1,3-diol.
What is the SMILES notation for 1-amino-2,2-dimethylpropane-1,3-diol?
The canonical SMILES for 1-amino-2,2-dimethylpropane-1,3-diol is CC(C)(CO)C(N)O.
What is the InChIKey of 1-amino-2,2-dimethylpropane-1,3-diol?
The InChIKey is LNFJZOOKZVBYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO2/c1-5(2,3-7)4(6)8/h4,7-8H,3,6H2,1-2H3.
What are the key properties of 1-amino-2,2-dimethylpropane-1,3-diol?
1-amino-2,2-dimethylpropane-1,3-diol has a molecular weight of 119.16 g/mol, XLogP of -0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2,2-dimethylpropane-1,3-diol is sourced from PubChem (CID 54042346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).