4-amino-4-methyloctane-1,8-diol

C9H21NO2 — CID 90970832

IUPAC4-amino-4-methyloctane-1,8-diol
SMILESCC(N)(CCCO)CCCCO
InChIInChI=1S/C9H21NO2/c1-9(10,6-4-8-12)5-2-3-7-11/h11-12H,2-8,10H2,1H3
InChIKeyNIHLJMZPMJYOAC-UHFFFAOYSA-N
MW175.27 g/mol
LogP0.64
Rot. Bonds7

About 4-amino-4-methyloctane-1,8-diol

4-amino-4-methyloctane-1,8-diol (PubChem CID 90970832) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is 4-amino-4-methyloctane-1,8-diol.

Molecular Properties

Compound Name4-amino-4-methyloctane-1,8-diol
PubChem CID90970832
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Name4-amino-4-methyloctane-1,8-diol
SMILESCC(N)(CCCO)CCCCO
InChIInChI=1S/C9H21NO2/c1-9(10,6-4-8-12)5-2-3-7-11/h11-12H,2-8,10H2,1H3
InChIKeyNIHLJMZPMJYOAC-UHFFFAOYSA-N
XLogP0.64
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-methyloctane-1,8-diol?
The IUPAC name of 4-amino-4-methyloctane-1,8-diol (CID 90970832) is 4-amino-4-methyloctane-1,8-diol.
What is the SMILES notation for 4-amino-4-methyloctane-1,8-diol?
The canonical SMILES for 4-amino-4-methyloctane-1,8-diol is CC(N)(CCCO)CCCCO.
What is the InChIKey of 4-amino-4-methyloctane-1,8-diol?
The InChIKey is NIHLJMZPMJYOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2/c1-9(10,6-4-8-12)5-2-3-7-11/h11-12H,2-8,10H2,1H3.
What are the key properties of 4-amino-4-methyloctane-1,8-diol?
4-amino-4-methyloctane-1,8-diol has a molecular weight of 175.27 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-methyloctane-1,8-diol is sourced from PubChem (CID 90970832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).