(2S)-2-amino-2-(3-methylcyclohexa-1,5-dien-1-yl)ethanol

C9H15NO — CID 118478786

IUPAC(2S)-2-amino-2-(3-methylcyclohexa-1,5-dien-1-yl)ethanol
SMILESCC1C=C([C@H](N)CO)C=CC1
InChIInChI=1S/C9H15NO/c1-7-3-2-4-8(5-7)9(10)6-11/h2,4-5,7,9,11H,3,6,10H2,1H3/t7?,9-/m1/s1
InChIKeyANMHENBSILIKBN-NHSZFOGYSA-N
MW153.22 g/mol
LogP0.83
Rot. Bonds2

About (2S)-2-amino-2-(3-methylcyclohexa-1,5-dien-1-yl)ethanol

(2S)-2-amino-2-(3-methylcyclohexa-1,5-dien-1-yl)ethanol (PubChem CID 118478786) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-methylcyclohexa-1,5-dien-1-yl)ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-(3-methylcyclohexa-1,5-dien-1-yl)ethanol
PubChem CID118478786
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(2S)-2-amino-2-(3-methylcyclohexa-1,5-dien-1-yl)ethanol
SMILESCC1C=C([C@H](N)CO)C=CC1
InChIInChI=1S/C9H15NO/c1-7-3-2-4-8(5-7)9(10)6-11/h2,4-5,7,9,11H,3,6,10H2,1H3/t7?,9-/m1/s1
InChIKeyANMHENBSILIKBN-NHSZFOGYSA-N
XLogP0.83
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.83
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-(3-methylcyclohexa-1,5-dien-1-yl)ethanol?
The IUPAC name of (2S)-2-amino-2-(3-methylcyclohexa-1,5-dien-1-yl)ethanol (CID 118478786) is (2S)-2-amino-2-(3-methylcyclohexa-1,5-dien-1-yl)ethanol.
What is the SMILES notation for (2S)-2-amino-2-(3-methylcyclohexa-1,5-dien-1-yl)ethanol?
The canonical SMILES for (2S)-2-amino-2-(3-methylcyclohexa-1,5-dien-1-yl)ethanol is CC1C=C([C@H](N)CO)C=CC1.
What is the InChIKey of (2S)-2-amino-2-(3-methylcyclohexa-1,5-dien-1-yl)ethanol?
The InChIKey is ANMHENBSILIKBN-NHSZFOGYSA-N. The full InChI is InChI=1S/C9H15NO/c1-7-3-2-4-8(5-7)9(10)6-11/h2,4-5,7,9,11H,3,6,10H2,1H3/t7?,9-/m1/s1.
What are the key properties of (2S)-2-amino-2-(3-methylcyclohexa-1,5-dien-1-yl)ethanol?
(2S)-2-amino-2-(3-methylcyclohexa-1,5-dien-1-yl)ethanol has a molecular weight of 153.22 g/mol, XLogP of 0.83, 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-(3-methylcyclohexa-1,5-dien-1-yl)ethanol is sourced from PubChem (CID 118478786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).