2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol

C7H17NO3 — CID 54221032

IUPAC2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol
SMILESCCC(O)C(CN)(CO)CO
InChIInChI=1S/C7H17NO3/c1-2-6(11)7(3-8,4-9)5-10/h6,9-11H,2-5,8H2,1H3
InChIKeyQCPMFQJMEVYCRE-UHFFFAOYSA-N
MW163.22 g/mol
LogP-1.31
Rot. Bonds5

About 2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol

2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol (PubChem CID 54221032) has the molecular formula C7H17NO3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol.

Molecular Properties

Compound Name2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol
PubChem CID54221032
Molecular FormulaC7H17NO3
Molecular Weight163.22 g/mol
Exact Mass163.12
IUPAC Name2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol
SMILESCCC(O)C(CN)(CO)CO
InChIInChI=1S/C7H17NO3/c1-2-6(11)7(3-8,4-9)5-10/h6,9-11H,2-5,8H2,1H3
InChIKeyQCPMFQJMEVYCRE-UHFFFAOYSA-N
XLogP-1.31
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-bis(hydroxymethyl)pentane-1,3-diol
CID 23108303
2-butyl-2-ethylpentane-1,3-diol
CID 18330697
2-aminopentane-1,2,3-triol
CID 118484308
4-amino-2,2-dipentylbutane-1,3-diol
CID 88820796
2-(aminomethyl)-2-(2-ethylsulfanylethyl)-3-methylbutan-1-ol
CID 106507686
2,2-diethylhexane-1,3-diol
CID 19373836
3,3-bis(hydroxymethyl)butane-1,2,4-triol
CID 87545597
ethanamine;propane-1,1-diol
CID 90422212
2-aminoethanol;propane-1,1-diol
CID 88518162
1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 135188098
2-butyl-2-methylpentane-1,3-diol
CID 14742514
2-ethyl-3-hydroxy-2-(hydroxymethyl)pentanoic acid
CID 57219693

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol?
The IUPAC name of 2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol (CID 54221032) is 2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol.
What is the SMILES notation for 2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol?
The canonical SMILES for 2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol is CCC(O)C(CN)(CO)CO.
What is the InChIKey of 2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol?
The InChIKey is QCPMFQJMEVYCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3/c1-2-6(11)7(3-8,4-9)5-10/h6,9-11H,2-5,8H2,1H3.
What are the key properties of 2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol?
2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol has a molecular weight of 163.22 g/mol, XLogP of -1.31, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol is sourced from PubChem (CID 54221032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).