(2S)-1-cyclohexa-2,5-dien-1-yl-2-(methylamino)propan-1-ol

C10H17NO — CID 59985358

IUPAC(2S)-1-cyclohexa-2,5-dien-1-yl-2-(methylamino)propan-1-ol
SMILESCN[C@@H](C)C(O)C1C=CCC=C1
InChIInChI=1S/C10H17NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h4-12H,3H2,1-2H3/t8-,10?/m0/s1
InChIKeyQRMSOOSCLOQUAM-PEHGTWAWSA-N
MW167.25 g/mol
LogP1.09
Rot. Bonds3

About (2S)-1-cyclohexa-2,5-dien-1-yl-2-(methylamino)propan-1-ol

(2S)-1-cyclohexa-2,5-dien-1-yl-2-(methylamino)propan-1-ol (PubChem CID 59985358) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (2S)-1-cyclohexa-2,5-dien-1-yl-2-(methylamino)propan-1-ol.

Molecular Properties

Compound Name(2S)-1-cyclohexa-2,5-dien-1-yl-2-(methylamino)propan-1-ol
PubChem CID59985358
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(2S)-1-cyclohexa-2,5-dien-1-yl-2-(methylamino)propan-1-ol
SMILESCN[C@@H](C)C(O)C1C=CCC=C1
InChIInChI=1S/C10H17NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h4-12H,3H2,1-2H3/t8-,10?/m0/s1
InChIKeyQRMSOOSCLOQUAM-PEHGTWAWSA-N
XLogP1.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-cyclohexa-2,5-dien-1-yl-2-(methylamino)propan-1-ol?
The IUPAC name of (2S)-1-cyclohexa-2,5-dien-1-yl-2-(methylamino)propan-1-ol (CID 59985358) is (2S)-1-cyclohexa-2,5-dien-1-yl-2-(methylamino)propan-1-ol.
What is the SMILES notation for (2S)-1-cyclohexa-2,5-dien-1-yl-2-(methylamino)propan-1-ol?
The canonical SMILES for (2S)-1-cyclohexa-2,5-dien-1-yl-2-(methylamino)propan-1-ol is CN[C@@H](C)C(O)C1C=CCC=C1.
What is the InChIKey of (2S)-1-cyclohexa-2,5-dien-1-yl-2-(methylamino)propan-1-ol?
The InChIKey is QRMSOOSCLOQUAM-PEHGTWAWSA-N. The full InChI is InChI=1S/C10H17NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h4-12H,3H2,1-2H3/t8-,10?/m0/s1.
What are the key properties of (2S)-1-cyclohexa-2,5-dien-1-yl-2-(methylamino)propan-1-ol?
(2S)-1-cyclohexa-2,5-dien-1-yl-2-(methylamino)propan-1-ol has a molecular weight of 167.25 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-cyclohexa-2,5-dien-1-yl-2-(methylamino)propan-1-ol is sourced from PubChem (CID 59985358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).