(1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol

C₈H₁₄N₂O — CID 139685100

About (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol

(1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol (PubChem CID 139685100) has the molecular formula C₈H₁₄N₂O and a molecular weight of 154.21 g/mol. Its IUPAC name is (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol.

Molecular Properties

• Compound Name: (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol
• PubChem CID: 139685100
• Molecular Formula: C₈H₁₄N₂O
• Molecular Weight: 154.21 g/mol
• Exact Mass: 154.11
• IUPAC Name: (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol
• SMILES: C[C@H](O)C1(N)C=CC=CC1N
• InChI: InChI=1S/C8H14N2O/c1-6(11)8(10)5-3-2-4-7(8)9/h2-7,11H,9-10H2,1H3/t6-,7?,8?/m0/s1
• InChIKey: CJNDBBJBMFVRGT-KKMMWDRVSA-N
• XLogP: -0.48
• TPSA: 72.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	154.21
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol?

The IUPAC name of (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol (CID 139685100) is (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol.

What is the SMILES notation for (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol?

The canonical SMILES for (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol is C[C@H](O)C1(N)C=CC=CC1N.

What is the InChIKey of (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol?

The InChIKey is CJNDBBJBMFVRGT-KKMMWDRVSA-N. The full InChI is InChI=1S/C8H14N2O/c1-6(11)8(10)5-3-2-4-7(8)9/h2-7,11H,9-10H2,1H3/t6-,7?,8?/m0/s1.

What are the key properties of (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol?

(1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol has a molecular weight of 154.21 g/mol, XLogP of -0.48, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol is sourced from PubChem (CID 139685100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139685100 — identifiers, structure, computed properties (public domain)

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