4-(2-aminoethyl)heptan-4-ol

C9H21NO — CID 54486873

IUPAC4-(2-aminoethyl)heptan-4-ol
SMILESCCCC(O)(CCC)CCN
InChIInChI=1S/C9H21NO/c1-3-5-9(11,6-4-2)7-8-10/h11H,3-8,10H2,1-2H3
InChIKeyXSXUMFBUJJEOHO-UHFFFAOYSA-N
MW159.27 g/mol
LogP1.67
Rot. Bonds6

About 4-(2-aminoethyl)heptan-4-ol

4-(2-aminoethyl)heptan-4-ol (PubChem CID 54486873) has the molecular formula C9H21NO and a molecular weight of 159.27 g/mol. Its IUPAC name is 4-(2-aminoethyl)heptan-4-ol.

Molecular Properties

Compound Name4-(2-aminoethyl)heptan-4-ol
PubChem CID54486873
Molecular FormulaC9H21NO
Molecular Weight159.27 g/mol
Exact Mass159.16
IUPAC Name4-(2-aminoethyl)heptan-4-ol
SMILESCCCC(O)(CCC)CCN
InChIInChI=1S/C9H21NO/c1-3-5-9(11,6-4-2)7-8-10/h11H,3-8,10H2,1-2H3
InChIKeyXSXUMFBUJJEOHO-UHFFFAOYSA-N
XLogP1.67
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.27
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)heptan-4-ol?
The IUPAC name of 4-(2-aminoethyl)heptan-4-ol (CID 54486873) is 4-(2-aminoethyl)heptan-4-ol.
What is the SMILES notation for 4-(2-aminoethyl)heptan-4-ol?
The canonical SMILES for 4-(2-aminoethyl)heptan-4-ol is CCCC(O)(CCC)CCN.
What is the InChIKey of 4-(2-aminoethyl)heptan-4-ol?
The InChIKey is XSXUMFBUJJEOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO/c1-3-5-9(11,6-4-2)7-8-10/h11H,3-8,10H2,1-2H3.
What are the key properties of 4-(2-aminoethyl)heptan-4-ol?
4-(2-aminoethyl)heptan-4-ol has a molecular weight of 159.27 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)heptan-4-ol is sourced from PubChem (CID 54486873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).