(1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol

C9H15NO — CID 89001496

IUPAC(1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol
SMILESCNC[C@@H](O)C1C=CC=CC1
InChIInChI=1S/C9H15NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-5,8-11H,6-7H2,1H3/t8?,9-/m1/s1
InChIKeyJTQMJBCCXQHJBL-YGPZHTELSA-N
MW153.22 g/mol
LogP0.70
Rot. Bonds3

About (1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol

(1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol (PubChem CID 89001496) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol.

Molecular Properties

Compound Name(1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol
PubChem CID89001496
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol
SMILESCNC[C@@H](O)C1C=CC=CC1
InChIInChI=1S/C9H15NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-5,8-11H,6-7H2,1H3/t8?,9-/m1/s1
InChIKeyJTQMJBCCXQHJBL-YGPZHTELSA-N
XLogP0.70
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol?
The IUPAC name of (1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol (CID 89001496) is (1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol.
What is the SMILES notation for (1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol?
The canonical SMILES for (1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol is CNC[C@@H](O)C1C=CC=CC1.
What is the InChIKey of (1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol?
The InChIKey is JTQMJBCCXQHJBL-YGPZHTELSA-N. The full InChI is InChI=1S/C9H15NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-5,8-11H,6-7H2,1H3/t8?,9-/m1/s1.
What are the key properties of (1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol?
(1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol has a molecular weight of 153.22 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol is sourced from PubChem (CID 89001496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).