2-[(4-hydroxybutylamino)methyl]-2-methylpropane-1,3-diol

C9H21NO3 — CID 106841911

IUPAC2-[(4-hydroxybutylamino)methyl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CNCCCCO
InChIInChI=1S/C9H21NO3/c1-9(7-12,8-13)6-10-4-2-3-5-11/h10-13H,2-8H2,1H3
InChIKeyZFRHERXNBCFEHE-UHFFFAOYSA-N
MW191.27 g/mol
LogP-0.66
Rot. Bonds8

About 2-[(4-hydroxybutylamino)methyl]-2-methylpropane-1,3-diol

2-[(4-hydroxybutylamino)methyl]-2-methylpropane-1,3-diol (PubChem CID 106841911) has the molecular formula C9H21NO3 and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-[(4-hydroxybutylamino)methyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(4-hydroxybutylamino)methyl]-2-methylpropane-1,3-diol
PubChem CID106841911
Molecular FormulaC9H21NO3
Molecular Weight191.27 g/mol
Exact Mass191.15
IUPAC Name2-[(4-hydroxybutylamino)methyl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CNCCCCO
InChIInChI=1S/C9H21NO3/c1-9(7-12,8-13)6-10-4-2-3-5-11/h10-13H,2-8H2,1H3
InChIKeyZFRHERXNBCFEHE-UHFFFAOYSA-N
XLogP-0.66
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol
CID 115325569
6-(2,2-dimethylpropylamino)hexan-1-ol
CID 115909001
5-(4-hydroxybutylamino)-4,4-dimethylpentan-1-ol
CID 106147208
2-methyl-2-[(5-methylhexylamino)methyl]butan-1-ol
CID 115324505
6-[(2-ethoxy-2-methylpropyl)amino]hexan-1-ol
CID 107703685
2-[(2-aminoethylamino)methyl]-2-methylbutan-1-ol
CID 81418901
2-(hydroxymethyl)-2-methylpentane-1,5-diol
CID 59271141
12-(12-hydroxydodecylamino)dodecan-1-ol
CID 18618691
4-[3-[4-[3-(4-hydroxybutylamino)propylamino]butylamino]propylamino]butan-1-ol
CID 178169165
5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol
CID 106147134
1-(4-hydroxybutylamino)-4-methoxy-2-methylbutan-2-ol
CID 106254985
5-(3-fluoropropylamino)-4,4-dimethylpentan-1-ol
CID 106147019

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxybutylamino)methyl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[(4-hydroxybutylamino)methyl]-2-methylpropane-1,3-diol (CID 106841911) is 2-[(4-hydroxybutylamino)methyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[(4-hydroxybutylamino)methyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[(4-hydroxybutylamino)methyl]-2-methylpropane-1,3-diol is CC(CO)(CO)CNCCCCO.
What is the InChIKey of 2-[(4-hydroxybutylamino)methyl]-2-methylpropane-1,3-diol?
The InChIKey is ZFRHERXNBCFEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3/c1-9(7-12,8-13)6-10-4-2-3-5-11/h10-13H,2-8H2,1H3.
What are the key properties of 2-[(4-hydroxybutylamino)methyl]-2-methylpropane-1,3-diol?
2-[(4-hydroxybutylamino)methyl]-2-methylpropane-1,3-diol has a molecular weight of 191.27 g/mol, XLogP of -0.66, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxybutylamino)methyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 106841911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).