(1R,3R,4S,7R)-4-(aminomethyl)adamantane-1,3-diol

C11H19NO2 — CID 140965568

IUPAC(1R,3R,4S,7R)-4-(aminomethyl)adamantane-1,3-diol
SMILESNC[C@@H]1C2C[C@@H]3C[C@@](O)(C2)C[C@]1(O)C3
InChIInChI=1S/C11H19NO2/c12-5-9-8-1-7-2-10(13,4-8)6-11(9,14)3-7/h7-9,13-14H,1-6,12H2/t7-,8?,9-,10-,11-/m1/s1
InChIKeyIIMLVNNXVFIZEP-HWMGSYRZSA-N
MW197.28 g/mol
LogP0.25
Rot. Bonds1

About (1R,3R,4S,7R)-4-(aminomethyl)adamantane-1,3-diol

(1R,3R,4S,7R)-4-(aminomethyl)adamantane-1,3-diol (PubChem CID 140965568) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (1R,3R,4S,7R)-4-(aminomethyl)adamantane-1,3-diol.

Molecular Properties

Compound Name(1R,3R,4S,7R)-4-(aminomethyl)adamantane-1,3-diol
PubChem CID140965568
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(1R,3R,4S,7R)-4-(aminomethyl)adamantane-1,3-diol
SMILESNC[C@@H]1C2C[C@@H]3C[C@@](O)(C2)C[C@]1(O)C3
InChIInChI=1S/C11H19NO2/c12-5-9-8-1-7-2-10(13,4-8)6-11(9,14)3-7/h7-9,13-14H,1-6,12H2/t7-,8?,9-,10-,11-/m1/s1
InChIKeyIIMLVNNXVFIZEP-HWMGSYRZSA-N
XLogP0.25
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7R)-4-(aminomethyl)adamantane-1,3-diol?
The IUPAC name of (1R,3R,4S,7R)-4-(aminomethyl)adamantane-1,3-diol (CID 140965568) is (1R,3R,4S,7R)-4-(aminomethyl)adamantane-1,3-diol.
What is the SMILES notation for (1R,3R,4S,7R)-4-(aminomethyl)adamantane-1,3-diol?
The canonical SMILES for (1R,3R,4S,7R)-4-(aminomethyl)adamantane-1,3-diol is NC[C@@H]1C2C[C@@H]3C[C@@](O)(C2)C[C@]1(O)C3.
What is the InChIKey of (1R,3R,4S,7R)-4-(aminomethyl)adamantane-1,3-diol?
The InChIKey is IIMLVNNXVFIZEP-HWMGSYRZSA-N. The full InChI is InChI=1S/C11H19NO2/c12-5-9-8-1-7-2-10(13,4-8)6-11(9,14)3-7/h7-9,13-14H,1-6,12H2/t7-,8?,9-,10-,11-/m1/s1.
What are the key properties of (1R,3R,4S,7R)-4-(aminomethyl)adamantane-1,3-diol?
(1R,3R,4S,7R)-4-(aminomethyl)adamantane-1,3-diol has a molecular weight of 197.28 g/mol, XLogP of 0.25, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,7R)-4-(aminomethyl)adamantane-1,3-diol is sourced from PubChem (CID 140965568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).