4-(aminomethyl)-3-ethylhexan-3-ol

C9H21NO — CID 79006251

IUPAC4-(aminomethyl)-3-ethylhexan-3-ol
SMILESCCC(CN)C(O)(CC)CC
InChIInChI=1S/C9H21NO/c1-4-8(7-10)9(11,5-2)6-3/h8,11H,4-7,10H2,1-3H3
InChIKeyLVTGHJSCWYESKJ-UHFFFAOYSA-N
MW159.27 g/mol
LogP1.52
Rot. Bonds5

About 4-(aminomethyl)-3-ethylhexan-3-ol

4-(aminomethyl)-3-ethylhexan-3-ol (PubChem CID 79006251) has the molecular formula C9H21NO and a molecular weight of 159.27 g/mol. Its IUPAC name is 4-(aminomethyl)-3-ethylhexan-3-ol.

Molecular Properties

Compound Name4-(aminomethyl)-3-ethylhexan-3-ol
PubChem CID79006251
Molecular FormulaC9H21NO
Molecular Weight159.27 g/mol
Exact Mass159.16
IUPAC Name4-(aminomethyl)-3-ethylhexan-3-ol
SMILESCCC(CN)C(O)(CC)CC
InChIInChI=1S/C9H21NO/c1-4-8(7-10)9(11,5-2)6-3/h8,11H,4-7,10H2,1-3H3
InChIKeyLVTGHJSCWYESKJ-UHFFFAOYSA-N
XLogP1.52
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.27
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-ethylhexan-3-ol?
The IUPAC name of 4-(aminomethyl)-3-ethylhexan-3-ol (CID 79006251) is 4-(aminomethyl)-3-ethylhexan-3-ol.
What is the SMILES notation for 4-(aminomethyl)-3-ethylhexan-3-ol?
The canonical SMILES for 4-(aminomethyl)-3-ethylhexan-3-ol is CCC(CN)C(O)(CC)CC.
What is the InChIKey of 4-(aminomethyl)-3-ethylhexan-3-ol?
The InChIKey is LVTGHJSCWYESKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO/c1-4-8(7-10)9(11,5-2)6-3/h8,11H,4-7,10H2,1-3H3.
What are the key properties of 4-(aminomethyl)-3-ethylhexan-3-ol?
4-(aminomethyl)-3-ethylhexan-3-ol has a molecular weight of 159.27 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-ethylhexan-3-ol is sourced from PubChem (CID 79006251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).