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

C6H15NO2 — CID 57181582

IUPAC1-amino-3-methylpentane-1,4-diol
SMILESCC(O)C(C)CC(N)O
InChIInChI=1S/C6H15NO2/c1-4(5(2)8)3-6(7)9/h4-6,8-9H,3,7H2,1-2H3
InChIKeySHPYXQSJZNZVQL-UHFFFAOYSA-N
MW133.19 g/mol
LogP-0.33
Rot. Bonds3

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

1-amino-3-methylpentane-1,4-diol (PubChem CID 57181582) has the molecular formula C6H15NO2 and a molecular weight of 133.19 g/mol. Its IUPAC name is 1-amino-3-methylpentane-1,4-diol.

Molecular Properties

Compound Name1-amino-3-methylpentane-1,4-diol
PubChem CID57181582
Molecular FormulaC6H15NO2
Molecular Weight133.19 g/mol
Exact Mass133.11
IUPAC Name1-amino-3-methylpentane-1,4-diol
SMILESCC(O)C(C)CC(N)O
InChIInChI=1S/C6H15NO2/c1-4(5(2)8)3-6(7)9/h4-6,8-9H,3,7H2,1-2H3
InChIKeySHPYXQSJZNZVQL-UHFFFAOYSA-N
XLogP-0.33
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 ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-amino-3-methylpentane-1,4-diol?
The IUPAC name of 1-amino-3-methylpentane-1,4-diol (CID 57181582) is 1-amino-3-methylpentane-1,4-diol.
What is the SMILES notation for 1-amino-3-methylpentane-1,4-diol?
The canonical SMILES for 1-amino-3-methylpentane-1,4-diol is CC(O)C(C)CC(N)O.
What is the InChIKey of 1-amino-3-methylpentane-1,4-diol?
The InChIKey is SHPYXQSJZNZVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2/c1-4(5(2)8)3-6(7)9/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of 1-amino-3-methylpentane-1,4-diol?
1-amino-3-methylpentane-1,4-diol has a molecular weight of 133.19 g/mol, XLogP of -0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-methylpentane-1,4-diol is sourced from PubChem (CID 57181582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).