3-[(3-aminocyclohexyl)amino]propane-1,2-diol

C9H20N2O2 — CID 79458034

IUPAC3-[(3-aminocyclohexyl)amino]propane-1,2-diol
SMILESNC1CCCC(NCC(O)CO)C1
InChIInChI=1S/C9H20N2O2/c10-7-2-1-3-8(4-7)11-5-9(13)6-12/h7-9,11-13H,1-6,10H2
InChIKeyJMCMJXHOFNWQTI-UHFFFAOYSA-N
MW188.27 g/mol
LogP-0.80
Rot. Bonds4

About 3-[(3-aminocyclohexyl)amino]propane-1,2-diol

3-[(3-aminocyclohexyl)amino]propane-1,2-diol (PubChem CID 79458034) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-[(3-aminocyclohexyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(3-aminocyclohexyl)amino]propane-1,2-diol
PubChem CID79458034
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Name3-[(3-aminocyclohexyl)amino]propane-1,2-diol
SMILESNC1CCCC(NCC(O)CO)C1
InChIInChI=1S/C9H20N2O2/c10-7-2-1-3-8(4-7)11-5-9(13)6-12/h7-9,11-13H,1-6,10H2
InChIKeyJMCMJXHOFNWQTI-UHFFFAOYSA-N
XLogP-0.80
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminocyclohexyl)amino]propane-1,2-diol?
The IUPAC name of 3-[(3-aminocyclohexyl)amino]propane-1,2-diol (CID 79458034) is 3-[(3-aminocyclohexyl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(3-aminocyclohexyl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(3-aminocyclohexyl)amino]propane-1,2-diol is NC1CCCC(NCC(O)CO)C1.
What is the InChIKey of 3-[(3-aminocyclohexyl)amino]propane-1,2-diol?
The InChIKey is JMCMJXHOFNWQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2/c10-7-2-1-3-8(4-7)11-5-9(13)6-12/h7-9,11-13H,1-6,10H2.
What are the key properties of 3-[(3-aminocyclohexyl)amino]propane-1,2-diol?
3-[(3-aminocyclohexyl)amino]propane-1,2-diol has a molecular weight of 188.27 g/mol, XLogP of -0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminocyclohexyl)amino]propane-1,2-diol is sourced from PubChem (CID 79458034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).