3-amino-3-methylheptane-1,7-diol

C8H19NO2 — CID 90760141

IUPAC3-amino-3-methylheptane-1,7-diol
SMILESCC(N)(CCO)CCCCO
InChIInChI=1S/C8H19NO2/c1-8(9,5-7-11)4-2-3-6-10/h10-11H,2-7,9H2,1H3
InChIKeyYUHDLDKYJJPVFW-UHFFFAOYSA-N
MW161.24 g/mol
LogP0.25
Rot. Bonds6

About 3-amino-3-methylheptane-1,7-diol

3-amino-3-methylheptane-1,7-diol (PubChem CID 90760141) has the molecular formula C8H19NO2 and a molecular weight of 161.24 g/mol. Its IUPAC name is 3-amino-3-methylheptane-1,7-diol.

Molecular Properties

Compound Name3-amino-3-methylheptane-1,7-diol
PubChem CID90760141
Molecular FormulaC8H19NO2
Molecular Weight161.24 g/mol
Exact Mass161.14
IUPAC Name3-amino-3-methylheptane-1,7-diol
SMILESCC(N)(CCO)CCCCO
InChIInChI=1S/C8H19NO2/c1-8(9,5-7-11)4-2-3-6-10/h10-11H,2-7,9H2,1H3
InChIKeyYUHDLDKYJJPVFW-UHFFFAOYSA-N
XLogP0.25
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.24
LogP ≤ 50.25
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 3-amino-3-methylheptane-1,7-diol?
The IUPAC name of 3-amino-3-methylheptane-1,7-diol (CID 90760141) is 3-amino-3-methylheptane-1,7-diol.
What is the SMILES notation for 3-amino-3-methylheptane-1,7-diol?
The canonical SMILES for 3-amino-3-methylheptane-1,7-diol is CC(N)(CCO)CCCCO.
What is the InChIKey of 3-amino-3-methylheptane-1,7-diol?
The InChIKey is YUHDLDKYJJPVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2/c1-8(9,5-7-11)4-2-3-6-10/h10-11H,2-7,9H2,1H3.
What are the key properties of 3-amino-3-methylheptane-1,7-diol?
3-amino-3-methylheptane-1,7-diol has a molecular weight of 161.24 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methylheptane-1,7-diol is sourced from PubChem (CID 90760141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).