1-amino-6-methylheptane-2,5-diol

C8H19NO2 — CID 150557059

IUPAC1-amino-6-methylheptane-2,5-diol
SMILESCC(C)C(O)CCC(O)CN
InChIInChI=1S/C8H19NO2/c1-6(2)8(11)4-3-7(10)5-9/h6-8,10-11H,3-5,9H2,1-2H3
InChIKeyIJBGMUHFNDZEJB-UHFFFAOYSA-N
MW161.24 g/mol
LogP0.10
Rot. Bonds5

About 1-amino-6-methylheptane-2,5-diol

1-amino-6-methylheptane-2,5-diol (PubChem CID 150557059) has the molecular formula C8H19NO2 and a molecular weight of 161.24 g/mol. Its IUPAC name is 1-amino-6-methylheptane-2,5-diol.

Molecular Properties

Compound Name1-amino-6-methylheptane-2,5-diol
PubChem CID150557059
Molecular FormulaC8H19NO2
Molecular Weight161.24 g/mol
Exact Mass161.14
IUPAC Name1-amino-6-methylheptane-2,5-diol
SMILESCC(C)C(O)CCC(O)CN
InChIInChI=1S/C8H19NO2/c1-6(2)8(11)4-3-7(10)5-9/h6-8,10-11H,3-5,9H2,1-2H3
InChIKeyIJBGMUHFNDZEJB-UHFFFAOYSA-N
XLogP0.10
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.24
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-6-methylheptane-2,5-diol?
The IUPAC name of 1-amino-6-methylheptane-2,5-diol (CID 150557059) is 1-amino-6-methylheptane-2,5-diol.
What is the SMILES notation for 1-amino-6-methylheptane-2,5-diol?
The canonical SMILES for 1-amino-6-methylheptane-2,5-diol is CC(C)C(O)CCC(O)CN.
What is the InChIKey of 1-amino-6-methylheptane-2,5-diol?
The InChIKey is IJBGMUHFNDZEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2/c1-6(2)8(11)4-3-7(10)5-9/h6-8,10-11H,3-5,9H2,1-2H3.
What are the key properties of 1-amino-6-methylheptane-2,5-diol?
1-amino-6-methylheptane-2,5-diol has a molecular weight of 161.24 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-6-methylheptane-2,5-diol is sourced from PubChem (CID 150557059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).