3-amino-4-methylpentane-1,4-diol

C6H15NO2 — CID 58522169

IUPAC3-amino-4-methylpentane-1,4-diol
SMILESCC(C)(O)C(N)CCO
InChIInChI=1S/C6H15NO2/c1-6(2,9)5(7)3-4-8/h5,8-9H,3-4,7H2,1-2H3
InChIKeyVQFVKRFGKADOKJ-UHFFFAOYSA-N
MW133.19 g/mol
LogP-0.53
Rot. Bonds3

About 3-amino-4-methylpentane-1,4-diol

3-amino-4-methylpentane-1,4-diol (PubChem CID 58522169) has the molecular formula C6H15NO2 and a molecular weight of 133.19 g/mol. Its IUPAC name is 3-amino-4-methylpentane-1,4-diol.

Molecular Properties

Compound Name3-amino-4-methylpentane-1,4-diol
PubChem CID58522169
Molecular FormulaC6H15NO2
Molecular Weight133.19 g/mol
Exact Mass133.11
IUPAC Name3-amino-4-methylpentane-1,4-diol
SMILESCC(C)(O)C(N)CCO
InChIInChI=1S/C6H15NO2/c1-6(2,9)5(7)3-4-8/h5,8-9H,3-4,7H2,1-2H3
InChIKeyVQFVKRFGKADOKJ-UHFFFAOYSA-N
XLogP-0.53
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylpentane-1,4-diol?
The IUPAC name of 3-amino-4-methylpentane-1,4-diol (CID 58522169) is 3-amino-4-methylpentane-1,4-diol.
What is the SMILES notation for 3-amino-4-methylpentane-1,4-diol?
The canonical SMILES for 3-amino-4-methylpentane-1,4-diol is CC(C)(O)C(N)CCO.
What is the InChIKey of 3-amino-4-methylpentane-1,4-diol?
The InChIKey is VQFVKRFGKADOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2/c1-6(2,9)5(7)3-4-8/h5,8-9H,3-4,7H2,1-2H3.
What are the key properties of 3-amino-4-methylpentane-1,4-diol?
3-amino-4-methylpentane-1,4-diol has a molecular weight of 133.19 g/mol, XLogP of -0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylpentane-1,4-diol is sourced from PubChem (CID 58522169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).