1-[(4-hydroxy-2-methyloctan-3-yl)amino]butane-1,3-diol

C13H28NO3+ — CID 91194963

IUPAC1-[(4-hydroxy-2-methyloctan-3-yl)amino]butane-1,3-diol
SMILESCCC[CH+]C(O)C(NC(O)CC(C)O)C(C)C
InChIInChI=1S/C13H28NO3/c1-5-6-7-11(16)13(9(2)3)14-12(17)8-10(4)15/h7,9-17H,5-6,8H2,1-4H3/q+1
InChIKeyPRDJETXGMBVSSJ-UHFFFAOYSA-N
MW246.37 g/mol
LogP1.06
Rot. Bonds9

About 1-[(4-hydroxy-2-methyloctan-3-yl)amino]butane-1,3-diol

1-[(4-hydroxy-2-methyloctan-3-yl)amino]butane-1,3-diol (PubChem CID 91194963) has the molecular formula C13H28NO3+ and a molecular weight of 246.37 g/mol. Its IUPAC name is 1-[(4-hydroxy-2-methyloctan-3-yl)amino]butane-1,3-diol.

Molecular Properties

Compound Name1-[(4-hydroxy-2-methyloctan-3-yl)amino]butane-1,3-diol
PubChem CID91194963
Molecular FormulaC13H28NO3+
Molecular Weight246.37 g/mol
Exact Mass246.21
IUPAC Name1-[(4-hydroxy-2-methyloctan-3-yl)amino]butane-1,3-diol
SMILESCCC[CH+]C(O)C(NC(O)CC(C)O)C(C)C
InChIInChI=1S/C13H28NO3/c1-5-6-7-11(16)13(9(2)3)14-12(17)8-10(4)15/h7,9-17H,5-6,8H2,1-4H3/q+1
InChIKeyPRDJETXGMBVSSJ-UHFFFAOYSA-N
XLogP1.06
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 1-[(4-hydroxy-2-methyloctan-3-yl)amino]butane-1,3-diol?
The IUPAC name of 1-[(4-hydroxy-2-methyloctan-3-yl)amino]butane-1,3-diol (CID 91194963) is 1-[(4-hydroxy-2-methyloctan-3-yl)amino]butane-1,3-diol.
What is the SMILES notation for 1-[(4-hydroxy-2-methyloctan-3-yl)amino]butane-1,3-diol?
The canonical SMILES for 1-[(4-hydroxy-2-methyloctan-3-yl)amino]butane-1,3-diol is CCC[CH+]C(O)C(NC(O)CC(C)O)C(C)C.
What is the InChIKey of 1-[(4-hydroxy-2-methyloctan-3-yl)amino]butane-1,3-diol?
The InChIKey is PRDJETXGMBVSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO3/c1-5-6-7-11(16)13(9(2)3)14-12(17)8-10(4)15/h7,9-17H,5-6,8H2,1-4H3/q+1.
What are the key properties of 1-[(4-hydroxy-2-methyloctan-3-yl)amino]butane-1,3-diol?
1-[(4-hydroxy-2-methyloctan-3-yl)amino]butane-1,3-diol has a molecular weight of 246.37 g/mol, XLogP of 1.06, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-2-methyloctan-3-yl)amino]butane-1,3-diol is sourced from PubChem (CID 91194963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).