6-[(1S,2S)-1-hydroxy-2-(methylamino)propyl]cyclohexa-2,4-dien-1-ol

C10H17NO2 — CID 140516185

IUPAC6-[(1S,2S)-1-hydroxy-2-(methylamino)propyl]cyclohexa-2,4-dien-1-ol
SMILESCN[C@@H](C)[C@@H](O)C1C=CC=CC1O
InChIInChI=1S/C10H17NO2/c1-7(11-2)10(13)8-5-3-4-6-9(8)12/h3-13H,1-2H3/t7-,8?,9?,10+/m0/s1
InChIKeyJBTBHPOACWFDMY-AUXWQGHOSA-N
MW183.25 g/mol
LogP0.06
Rot. Bonds3

About 6-[(1S,2S)-1-hydroxy-2-(methylamino)propyl]cyclohexa-2,4-dien-1-ol

6-[(1S,2S)-1-hydroxy-2-(methylamino)propyl]cyclohexa-2,4-dien-1-ol (PubChem CID 140516185) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 6-[(1S,2S)-1-hydroxy-2-(methylamino)propyl]cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-[(1S,2S)-1-hydroxy-2-(methylamino)propyl]cyclohexa-2,4-dien-1-ol
PubChem CID140516185
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name6-[(1S,2S)-1-hydroxy-2-(methylamino)propyl]cyclohexa-2,4-dien-1-ol
SMILESCN[C@@H](C)[C@@H](O)C1C=CC=CC1O
InChIInChI=1S/C10H17NO2/c1-7(11-2)10(13)8-5-3-4-6-9(8)12/h3-13H,1-2H3/t7-,8?,9?,10+/m0/s1
InChIKeyJBTBHPOACWFDMY-AUXWQGHOSA-N
XLogP0.06
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S)-1-hydroxy-2-(methylamino)propyl]cyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-[(1S,2S)-1-hydroxy-2-(methylamino)propyl]cyclohexa-2,4-dien-1-ol (CID 140516185) is 6-[(1S,2S)-1-hydroxy-2-(methylamino)propyl]cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-[(1S,2S)-1-hydroxy-2-(methylamino)propyl]cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-[(1S,2S)-1-hydroxy-2-(methylamino)propyl]cyclohexa-2,4-dien-1-ol is CN[C@@H](C)[C@@H](O)C1C=CC=CC1O.
What is the InChIKey of 6-[(1S,2S)-1-hydroxy-2-(methylamino)propyl]cyclohexa-2,4-dien-1-ol?
The InChIKey is JBTBHPOACWFDMY-AUXWQGHOSA-N. The full InChI is InChI=1S/C10H17NO2/c1-7(11-2)10(13)8-5-3-4-6-9(8)12/h3-13H,1-2H3/t7-,8?,9?,10+/m0/s1.
What are the key properties of 6-[(1S,2S)-1-hydroxy-2-(methylamino)propyl]cyclohexa-2,4-dien-1-ol?
6-[(1S,2S)-1-hydroxy-2-(methylamino)propyl]cyclohexa-2,4-dien-1-ol has a molecular weight of 183.25 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S)-1-hydroxy-2-(methylamino)propyl]cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 140516185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).