2-(aminomethyl)-3-(hydroxymethyl)butane-1,4-diol

C6H15NO3 — CID 87149692

IUPAC2-(aminomethyl)-3-(hydroxymethyl)butane-1,4-diol
SMILESNCC(CO)C(CO)CO
InChIInChI=1S/C6H15NO3/c7-1-5(2-8)6(3-9)4-10/h5-6,8-10H,1-4,7H2
InChIKeyKMKQEDLRCJAOCS-UHFFFAOYSA-N
MW149.19 g/mol
LogP-1.85
Rot. Bonds5

About 2-(aminomethyl)-3-(hydroxymethyl)butane-1,4-diol

2-(aminomethyl)-3-(hydroxymethyl)butane-1,4-diol (PubChem CID 87149692) has the molecular formula C6H15NO3 and a molecular weight of 149.19 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(hydroxymethyl)butane-1,4-diol.

Molecular Properties

Compound Name2-(aminomethyl)-3-(hydroxymethyl)butane-1,4-diol
PubChem CID87149692
Molecular FormulaC6H15NO3
Molecular Weight149.19 g/mol
Exact Mass149.11
IUPAC Name2-(aminomethyl)-3-(hydroxymethyl)butane-1,4-diol
SMILESNCC(CO)C(CO)CO
InChIInChI=1S/C6H15NO3/c7-1-5(2-8)6(3-9)4-10/h5-6,8-10H,1-4,7H2
InChIKeyKMKQEDLRCJAOCS-UHFFFAOYSA-N
XLogP-1.85
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(hydroxymethyl)butane-1,4-diol?
The IUPAC name of 2-(aminomethyl)-3-(hydroxymethyl)butane-1,4-diol (CID 87149692) is 2-(aminomethyl)-3-(hydroxymethyl)butane-1,4-diol.
What is the SMILES notation for 2-(aminomethyl)-3-(hydroxymethyl)butane-1,4-diol?
The canonical SMILES for 2-(aminomethyl)-3-(hydroxymethyl)butane-1,4-diol is NCC(CO)C(CO)CO.
What is the InChIKey of 2-(aminomethyl)-3-(hydroxymethyl)butane-1,4-diol?
The InChIKey is KMKQEDLRCJAOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3/c7-1-5(2-8)6(3-9)4-10/h5-6,8-10H,1-4,7H2.
What are the key properties of 2-(aminomethyl)-3-(hydroxymethyl)butane-1,4-diol?
2-(aminomethyl)-3-(hydroxymethyl)butane-1,4-diol has a molecular weight of 149.19 g/mol, XLogP of -1.85, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(hydroxymethyl)butane-1,4-diol is sourced from PubChem (CID 87149692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).