2-amino-1-(3-hydroxypropylamino)-2-methylpropane-1,3-diol

C7H18N2O3 — CID 22723559

IUPAC2-amino-1-(3-hydroxypropylamino)-2-methylpropane-1,3-diol
SMILESCC(N)(CO)C(O)NCCCO
InChIInChI=1S/C7H18N2O3/c1-7(8,5-11)6(12)9-3-2-4-10/h6,9-12H,2-5,8H2,1H3
InChIKeyJHKLKAZGDABUNI-UHFFFAOYSA-N
MW178.23 g/mol
LogP-2.01
Rot. Bonds6

About 2-amino-1-(3-hydroxypropylamino)-2-methylpropane-1,3-diol

2-amino-1-(3-hydroxypropylamino)-2-methylpropane-1,3-diol (PubChem CID 22723559) has the molecular formula C7H18N2O3 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-amino-1-(3-hydroxypropylamino)-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-amino-1-(3-hydroxypropylamino)-2-methylpropane-1,3-diol
PubChem CID22723559
Molecular FormulaC7H18N2O3
Molecular Weight178.23 g/mol
Exact Mass178.13
IUPAC Name2-amino-1-(3-hydroxypropylamino)-2-methylpropane-1,3-diol
SMILESCC(N)(CO)C(O)NCCCO
InChIInChI=1S/C7H18N2O3/c1-7(8,5-11)6(12)9-3-2-4-10/h6,9-12H,2-5,8H2,1H3
InChIKeyJHKLKAZGDABUNI-UHFFFAOYSA-N
XLogP-2.01
TPSA98.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-2.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-hydroxypropylamino)-2-methylpropane-1,3-diol?
The IUPAC name of 2-amino-1-(3-hydroxypropylamino)-2-methylpropane-1,3-diol (CID 22723559) is 2-amino-1-(3-hydroxypropylamino)-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-amino-1-(3-hydroxypropylamino)-2-methylpropane-1,3-diol?
The canonical SMILES for 2-amino-1-(3-hydroxypropylamino)-2-methylpropane-1,3-diol is CC(N)(CO)C(O)NCCCO.
What is the InChIKey of 2-amino-1-(3-hydroxypropylamino)-2-methylpropane-1,3-diol?
The InChIKey is JHKLKAZGDABUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O3/c1-7(8,5-11)6(12)9-3-2-4-10/h6,9-12H,2-5,8H2,1H3.
What are the key properties of 2-amino-1-(3-hydroxypropylamino)-2-methylpropane-1,3-diol?
2-amino-1-(3-hydroxypropylamino)-2-methylpropane-1,3-diol has a molecular weight of 178.23 g/mol, XLogP of -2.01, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-hydroxypropylamino)-2-methylpropane-1,3-diol is sourced from PubChem (CID 22723559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).