2,6-bis(aminomethyl)adamantane-2,6-diol

C12H22N2O2 — CID 607158

IUPAC2,6-bis(aminomethyl)adamantane-2,6-diol
SMILESNCC1(O)C2CC3CC1CC(C2)C3(O)CN
InChIInChI=1S/C12H22N2O2/c13-5-11(15)7-1-8-3-10(11)4-9(2-7)12(8,16)6-14/h7-10,15-16H,1-6,13-14H2
InChIKeyDQLQEJJXGWHRBY-UHFFFAOYSA-N
MW226.32 g/mol
LogP-0.57
Rot. Bonds2

About 2,6-bis(aminomethyl)adamantane-2,6-diol

2,6-bis(aminomethyl)adamantane-2,6-diol (PubChem CID 607158) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2,6-bis(aminomethyl)adamantane-2,6-diol.

Molecular Properties

Compound Name2,6-bis(aminomethyl)adamantane-2,6-diol
PubChem CID607158
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2,6-bis(aminomethyl)adamantane-2,6-diol
SMILESNCC1(O)C2CC3CC1CC(C2)C3(O)CN
InChIInChI=1S/C12H22N2O2/c13-5-11(15)7-1-8-3-10(11)4-9(2-7)12(8,16)6-14/h7-10,15-16H,1-6,13-14H2
InChIKeyDQLQEJJXGWHRBY-UHFFFAOYSA-N
XLogP-0.57
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(aminomethyl)adamantane-2,6-diol?
The IUPAC name of 2,6-bis(aminomethyl)adamantane-2,6-diol (CID 607158) is 2,6-bis(aminomethyl)adamantane-2,6-diol.
What is the SMILES notation for 2,6-bis(aminomethyl)adamantane-2,6-diol?
The canonical SMILES for 2,6-bis(aminomethyl)adamantane-2,6-diol is NCC1(O)C2CC3CC1CC(C2)C3(O)CN.
What is the InChIKey of 2,6-bis(aminomethyl)adamantane-2,6-diol?
The InChIKey is DQLQEJJXGWHRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c13-5-11(15)7-1-8-3-10(11)4-9(2-7)12(8,16)6-14/h7-10,15-16H,1-6,13-14H2.
What are the key properties of 2,6-bis(aminomethyl)adamantane-2,6-diol?
2,6-bis(aminomethyl)adamantane-2,6-diol has a molecular weight of 226.32 g/mol, XLogP of -0.57, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(aminomethyl)adamantane-2,6-diol is sourced from PubChem (CID 607158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).