cis-(1S,3R)-cyclopentane-1,3-diamine;2,4-diaminophenol

C11H20N4O — CID 143194050

IUPACcis-(1S,3R)-cyclopentane-1,3-diamine;2,4-diaminophenol
SMILESN[C@@H]1CC[C@H](N)C1.Nc1ccc(O)c(N)c1
InChIInChI=1S/C6H8N2O.C5H12N2/c7-4-1-2-6(9)5(8)3-4;6-4-1-2-5(7)3-4/h1-3,9H,7-8H2;4-5H,1-3,6-7H2/t;4-,5+
InChIKeyITGLHMQJPROOHS-OVVSMXPMSA-N
MW224.31 g/mol
LogP0.38
Rot. Bonds

About cis-(1S,3R)-cyclopentane-1,3-diamine;2,4-diaminophenol

cis-(1S,3R)-cyclopentane-1,3-diamine;2,4-diaminophenol (PubChem CID 143194050) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is cis-(1S,3R)-cyclopentane-1,3-diamine;2,4-diaminophenol.

Molecular Properties

Compound Namecis-(1S,3R)-cyclopentane-1,3-diamine;2,4-diaminophenol
PubChem CID143194050
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Namecis-(1S,3R)-cyclopentane-1,3-diamine;2,4-diaminophenol
SMILESN[C@@H]1CC[C@H](N)C1.Nc1ccc(O)c(N)c1
InChIInChI=1S/C6H8N2O.C5H12N2/c7-4-1-2-6(9)5(8)3-4;6-4-1-2-5(7)3-4/h1-3,9H,7-8H2;4-5H,1-3,6-7H2/t;4-,5+
InChIKeyITGLHMQJPROOHS-OVVSMXPMSA-N
XLogP0.38
TPSA124.31 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-cyclopentane-1,3-diamine;2,4-diaminophenol?
The IUPAC name of cis-(1S,3R)-cyclopentane-1,3-diamine;2,4-diaminophenol (CID 143194050) is cis-(1S,3R)-cyclopentane-1,3-diamine;2,4-diaminophenol.
What is the SMILES notation for cis-(1S,3R)-cyclopentane-1,3-diamine;2,4-diaminophenol?
The canonical SMILES for cis-(1S,3R)-cyclopentane-1,3-diamine;2,4-diaminophenol is N[C@@H]1CC[C@H](N)C1.Nc1ccc(O)c(N)c1.
What is the InChIKey of cis-(1S,3R)-cyclopentane-1,3-diamine;2,4-diaminophenol?
The InChIKey is ITGLHMQJPROOHS-OVVSMXPMSA-N. The full InChI is InChI=1S/C6H8N2O.C5H12N2/c7-4-1-2-6(9)5(8)3-4;6-4-1-2-5(7)3-4/h1-3,9H,7-8H2;4-5H,1-3,6-7H2/t;4-,5+.
What are the key properties of cis-(1S,3R)-cyclopentane-1,3-diamine;2,4-diaminophenol?
cis-(1S,3R)-cyclopentane-1,3-diamine;2,4-diaminophenol has a molecular weight of 224.31 g/mol, XLogP of 0.38, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-cyclopentane-1,3-diamine;2,4-diaminophenol is sourced from PubChem (CID 143194050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).