(6S)-1-amino-6-ethylcyclohexa-2,4-dien-1-ol

C8H13NO — CID 118608329

IUPAC(6S)-1-amino-6-ethylcyclohexa-2,4-dien-1-ol
SMILESCC[C@H]1C=CC=CC1(N)O
InChIInChI=1S/C8H13NO/c1-2-7-5-3-4-6-8(7,9)10/h3-7,10H,2,9H2,1H3/t7-,8?/m0/s1
InChIKeyNZXTVNBNBGOEQK-JAMMHHFISA-N
MW139.20 g/mol
LogP0.79
Rot. Bonds1

About (6S)-1-amino-6-ethylcyclohexa-2,4-dien-1-ol

(6S)-1-amino-6-ethylcyclohexa-2,4-dien-1-ol (PubChem CID 118608329) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (6S)-1-amino-6-ethylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name(6S)-1-amino-6-ethylcyclohexa-2,4-dien-1-ol
PubChem CID118608329
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(6S)-1-amino-6-ethylcyclohexa-2,4-dien-1-ol
SMILESCC[C@H]1C=CC=CC1(N)O
InChIInChI=1S/C8H13NO/c1-2-7-5-3-4-6-8(7,9)10/h3-7,10H,2,9H2,1H3/t7-,8?/m0/s1
InChIKeyNZXTVNBNBGOEQK-JAMMHHFISA-N
XLogP0.79
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-amino-6-ethylcyclohexa-2,4-dien-1-ol?
The IUPAC name of (6S)-1-amino-6-ethylcyclohexa-2,4-dien-1-ol (CID 118608329) is (6S)-1-amino-6-ethylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for (6S)-1-amino-6-ethylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for (6S)-1-amino-6-ethylcyclohexa-2,4-dien-1-ol is CC[C@H]1C=CC=CC1(N)O.
What is the InChIKey of (6S)-1-amino-6-ethylcyclohexa-2,4-dien-1-ol?
The InChIKey is NZXTVNBNBGOEQK-JAMMHHFISA-N. The full InChI is InChI=1S/C8H13NO/c1-2-7-5-3-4-6-8(7,9)10/h3-7,10H,2,9H2,1H3/t7-,8?/m0/s1.
What are the key properties of (6S)-1-amino-6-ethylcyclohexa-2,4-dien-1-ol?
(6S)-1-amino-6-ethylcyclohexa-2,4-dien-1-ol has a molecular weight of 139.20 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-amino-6-ethylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 118608329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).