(2S)-2-amino-2-cyclohexa-2,4-dien-1-ylethanol

C8H13NO — CID 67475803

IUPAC(2S)-2-amino-2-cyclohexa-2,4-dien-1-ylethanol
SMILESN[C@H](CO)C1C=CC=CC1
InChIInChI=1S/C8H13NO/c9-8(6-10)7-4-2-1-3-5-7/h1-4,7-8,10H,5-6,9H2/t7?,8-/m1/s1
InChIKeyKFLGIWROPQWBLV-BRFYHDHCSA-N
MW139.20 g/mol
LogP0.44
Rot. Bonds2

About (2S)-2-amino-2-cyclohexa-2,4-dien-1-ylethanol

(2S)-2-amino-2-cyclohexa-2,4-dien-1-ylethanol (PubChem CID 67475803) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (2S)-2-amino-2-cyclohexa-2,4-dien-1-ylethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-cyclohexa-2,4-dien-1-ylethanol
PubChem CID67475803
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(2S)-2-amino-2-cyclohexa-2,4-dien-1-ylethanol
SMILESN[C@H](CO)C1C=CC=CC1
InChIInChI=1S/C8H13NO/c9-8(6-10)7-4-2-1-3-5-7/h1-4,7-8,10H,5-6,9H2/t7?,8-/m1/s1
InChIKeyKFLGIWROPQWBLV-BRFYHDHCSA-N
XLogP0.44
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-cyclohexa-2,4-dien-1-ylethanol?
The IUPAC name of (2S)-2-amino-2-cyclohexa-2,4-dien-1-ylethanol (CID 67475803) is (2S)-2-amino-2-cyclohexa-2,4-dien-1-ylethanol.
What is the SMILES notation for (2S)-2-amino-2-cyclohexa-2,4-dien-1-ylethanol?
The canonical SMILES for (2S)-2-amino-2-cyclohexa-2,4-dien-1-ylethanol is N[C@H](CO)C1C=CC=CC1.
What is the InChIKey of (2S)-2-amino-2-cyclohexa-2,4-dien-1-ylethanol?
The InChIKey is KFLGIWROPQWBLV-BRFYHDHCSA-N. The full InChI is InChI=1S/C8H13NO/c9-8(6-10)7-4-2-1-3-5-7/h1-4,7-8,10H,5-6,9H2/t7?,8-/m1/s1.
What are the key properties of (2S)-2-amino-2-cyclohexa-2,4-dien-1-ylethanol?
(2S)-2-amino-2-cyclohexa-2,4-dien-1-ylethanol has a molecular weight of 139.20 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-cyclohexa-2,4-dien-1-ylethanol is sourced from PubChem (CID 67475803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).