1,4-diamino-4-methylpentane-1,3-diol

C6H16N2O2 — CID 57309886

IUPAC1,4-diamino-4-methylpentane-1,3-diol
SMILESCC(C)(N)C(O)CC(N)O
InChIInChI=1S/C6H16N2O2/c1-6(2,8)4(9)3-5(7)10/h4-5,9-10H,3,7-8H2,1-2H3
InChIKeyXPYOUINNYIRHAF-UHFFFAOYSA-N
MW148.21 g/mol
LogP-1.25
Rot. Bonds3

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

1,4-diamino-4-methylpentane-1,3-diol (PubChem CID 57309886) has the molecular formula C6H16N2O2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 1,4-diamino-4-methylpentane-1,3-diol.

Molecular Properties

Compound Name1,4-diamino-4-methylpentane-1,3-diol
PubChem CID57309886
Molecular FormulaC6H16N2O2
Molecular Weight148.21 g/mol
Exact Mass148.12
IUPAC Name1,4-diamino-4-methylpentane-1,3-diol
SMILESCC(C)(N)C(O)CC(N)O
InChIInChI=1S/C6H16N2O2/c1-6(2,8)4(9)3-5(7)10/h4-5,9-10H,3,7-8H2,1-2H3
InChIKeyXPYOUINNYIRHAF-UHFFFAOYSA-N
XLogP-1.25
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 1,4-diamino-4-methylpentane-1,3-diol?
The IUPAC name of 1,4-diamino-4-methylpentane-1,3-diol (CID 57309886) is 1,4-diamino-4-methylpentane-1,3-diol.
What is the SMILES notation for 1,4-diamino-4-methylpentane-1,3-diol?
The canonical SMILES for 1,4-diamino-4-methylpentane-1,3-diol is CC(C)(N)C(O)CC(N)O.
What is the InChIKey of 1,4-diamino-4-methylpentane-1,3-diol?
The InChIKey is XPYOUINNYIRHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O2/c1-6(2,8)4(9)3-5(7)10/h4-5,9-10H,3,7-8H2,1-2H3.
What are the key properties of 1,4-diamino-4-methylpentane-1,3-diol?
1,4-diamino-4-methylpentane-1,3-diol has a molecular weight of 148.21 g/mol, XLogP of -1.25, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-4-methylpentane-1,3-diol is sourced from PubChem (CID 57309886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).