3,3-diamino-4,4-dimethylheptane-1,7-diol

C9H22N2O2 — CID 141040524

IUPAC3,3-diamino-4,4-dimethylheptane-1,7-diol
SMILESCC(C)(CCCO)C(N)(N)CCO
InChIInChI=1S/C9H22N2O2/c1-8(2,4-3-6-12)9(10,11)5-7-13/h12-13H,3-7,10-11H2,1-2H3
InChIKeyYLGOYHADULLGTF-UHFFFAOYSA-N
MW190.29 g/mol
LogP-0.22
Rot. Bonds6

About 3,3-diamino-4,4-dimethylheptane-1,7-diol

3,3-diamino-4,4-dimethylheptane-1,7-diol (PubChem CID 141040524) has the molecular formula C9H22N2O2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 3,3-diamino-4,4-dimethylheptane-1,7-diol.

Molecular Properties

Compound Name3,3-diamino-4,4-dimethylheptane-1,7-diol
PubChem CID141040524
Molecular FormulaC9H22N2O2
Molecular Weight190.29 g/mol
Exact Mass190.17
IUPAC Name3,3-diamino-4,4-dimethylheptane-1,7-diol
SMILESCC(C)(CCCO)C(N)(N)CCO
InChIInChI=1S/C9H22N2O2/c1-8(2,4-3-6-12)9(10,11)5-7-13/h12-13H,3-7,10-11H2,1-2H3
InChIKeyYLGOYHADULLGTF-UHFFFAOYSA-N
XLogP-0.22
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 5-0.22
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 3,3-diamino-4,4-dimethylheptane-1,7-diol?
The IUPAC name of 3,3-diamino-4,4-dimethylheptane-1,7-diol (CID 141040524) is 3,3-diamino-4,4-dimethylheptane-1,7-diol.
What is the SMILES notation for 3,3-diamino-4,4-dimethylheptane-1,7-diol?
The canonical SMILES for 3,3-diamino-4,4-dimethylheptane-1,7-diol is CC(C)(CCCO)C(N)(N)CCO.
What is the InChIKey of 3,3-diamino-4,4-dimethylheptane-1,7-diol?
The InChIKey is YLGOYHADULLGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O2/c1-8(2,4-3-6-12)9(10,11)5-7-13/h12-13H,3-7,10-11H2,1-2H3.
What are the key properties of 3,3-diamino-4,4-dimethylheptane-1,7-diol?
3,3-diamino-4,4-dimethylheptane-1,7-diol has a molecular weight of 190.29 g/mol, XLogP of -0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-4,4-dimethylheptane-1,7-diol is sourced from PubChem (CID 141040524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).