1-amino-2,2-bis(hydroxymethyl)propane-1,3-diol

C5H13NO4 — CID 57349308

IUPAC1-amino-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESNC(O)C(CO)(CO)CO
InChIInChI=1S/C5H13NO4/c6-4(10)5(1-7,2-8)3-9/h4,7-10H,1-3,6H2
InChIKeyYWDCHWKTXIDULS-UHFFFAOYSA-N
MW151.16 g/mol
LogP-2.77
Rot. Bonds4

About 1-amino-2,2-bis(hydroxymethyl)propane-1,3-diol

1-amino-2,2-bis(hydroxymethyl)propane-1,3-diol (PubChem CID 57349308) has the molecular formula C5H13NO4 and a molecular weight of 151.16 g/mol. Its IUPAC name is 1-amino-2,2-bis(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name1-amino-2,2-bis(hydroxymethyl)propane-1,3-diol
PubChem CID57349308
Molecular FormulaC5H13NO4
Molecular Weight151.16 g/mol
Exact Mass151.08
IUPAC Name1-amino-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESNC(O)C(CO)(CO)CO
InChIInChI=1S/C5H13NO4/c6-4(10)5(1-7,2-8)3-9/h4,7-10H,1-3,6H2
InChIKeyYWDCHWKTXIDULS-UHFFFAOYSA-N
XLogP-2.77
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 5-2.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Aminomethyl-1,3-propanediol
CID 10176108
2-(Aminomethyl)-2-(hydroxymethyl)-1,3-propanediol
CID 11355505
[3-(Aminomethyl)oxetan-3-yl]methanol
CID 18706850
2-(Aminomethyl)-2-methylpropane-1,3-diol
CID 20558493
2,2-Bis(aminomethyl)propane-1,3-diol
CID 60506
Amino-2-hydroxymethyl-1,3-propanediol
CID 15292907
Tris(hydroxymethyl)aminoethane hydrochloride
CID 85784466
1,3-Diamino-2,2-bis(hydroxymethyl)-1,3-propanediol
CID 129658895
1-Amino-2-methylpropane-1,3-diol
CID 21703496
2-[Amino(aminooxy)methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 21889641
1-Amino-2,2-dimethylpropane-1,3-diol
CID 54042346
2-(Diaminomethyl)-2-methylpropane-1,3-diol
CID 57068876

Frequently Asked Questions

What is the IUPAC name of 1-amino-2,2-bis(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 1-amino-2,2-bis(hydroxymethyl)propane-1,3-diol (CID 57349308) is 1-amino-2,2-bis(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 1-amino-2,2-bis(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 1-amino-2,2-bis(hydroxymethyl)propane-1,3-diol is NC(O)C(CO)(CO)CO.
What is the InChIKey of 1-amino-2,2-bis(hydroxymethyl)propane-1,3-diol?
The InChIKey is YWDCHWKTXIDULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO4/c6-4(10)5(1-7,2-8)3-9/h4,7-10H,1-3,6H2.
What are the key properties of 1-amino-2,2-bis(hydroxymethyl)propane-1,3-diol?
1-amino-2,2-bis(hydroxymethyl)propane-1,3-diol has a molecular weight of 151.16 g/mol, XLogP of -2.77, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2,2-bis(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 57349308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).