2-[(3,3-dimethylcyclohexa-1,5-dien-1-yl)methylamino]ethanol

C11H19NO — CID 137427607

IUPAC2-[(3,3-dimethylcyclohexa-1,5-dien-1-yl)methylamino]ethanol
SMILESCC1(C)C=C(CNCCO)C=CC1
InChIInChI=1S/C11H19NO/c1-11(2)5-3-4-10(8-11)9-12-6-7-13/h3-4,8,12-13H,5-7,9H2,1-2H3
InChIKeySTTVYBJCRSFYAT-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.48
Rot. Bonds4

About 2-[(3,3-dimethylcyclohexa-1,5-dien-1-yl)methylamino]ethanol

2-[(3,3-dimethylcyclohexa-1,5-dien-1-yl)methylamino]ethanol (PubChem CID 137427607) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-[(3,3-dimethylcyclohexa-1,5-dien-1-yl)methylamino]ethanol.

Molecular Properties

Compound Name2-[(3,3-dimethylcyclohexa-1,5-dien-1-yl)methylamino]ethanol
PubChem CID137427607
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-[(3,3-dimethylcyclohexa-1,5-dien-1-yl)methylamino]ethanol
SMILESCC1(C)C=C(CNCCO)C=CC1
InChIInChI=1S/C11H19NO/c1-11(2)5-3-4-10(8-11)9-12-6-7-13/h3-4,8,12-13H,5-7,9H2,1-2H3
InChIKeySTTVYBJCRSFYAT-UHFFFAOYSA-N
XLogP1.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3E,5Z)-3-ethenyl-4-fluorohepta-3,5-dienyl]amino]ethanol
CID 142176480
1-(Cyclopenta-1,3-dien-1-ylmethylamino)propan-2-ol
CID 15258902
2-[(6-Amino-1-methylcyclohexa-2,4-dien-1-yl)amino]ethanol
CID 67043350
2-(Cyclohexa-1,5-dien-1-ylmethylamino)ethanol
CID 67765891
2-[(3-Methylcyclohexa-1,5-dien-1-yl)methylamino]ethanol
CID 68176813
2-(Cyclohexa-2,4-dien-1-ylmethylamino)ethanol
CID 68357044
2-[(1-Methylcyclohexa-2,4-dien-1-yl)amino]ethanol
CID 70006133
2-[(1-Methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol
CID 70452208
2-[[(2Z,4Z)-4,5-dimethylhepta-2,4,6-trienyl]amino]ethanol
CID 88544382
2-[(3-Methylcyclohexa-2,4-dien-1-yl)amino]ethanol
CID 88992217
1-[[4-(Aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol
CID 88993572
2-[[(Z)-2-methylidenepent-3-enyl]amino]ethanol
CID 89861478

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethylcyclohexa-1,5-dien-1-yl)methylamino]ethanol?
The IUPAC name of 2-[(3,3-dimethylcyclohexa-1,5-dien-1-yl)methylamino]ethanol (CID 137427607) is 2-[(3,3-dimethylcyclohexa-1,5-dien-1-yl)methylamino]ethanol.
What is the SMILES notation for 2-[(3,3-dimethylcyclohexa-1,5-dien-1-yl)methylamino]ethanol?
The canonical SMILES for 2-[(3,3-dimethylcyclohexa-1,5-dien-1-yl)methylamino]ethanol is CC1(C)C=C(CNCCO)C=CC1.
What is the InChIKey of 2-[(3,3-dimethylcyclohexa-1,5-dien-1-yl)methylamino]ethanol?
The InChIKey is STTVYBJCRSFYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-11(2)5-3-4-10(8-11)9-12-6-7-13/h3-4,8,12-13H,5-7,9H2,1-2H3.
What are the key properties of 2-[(3,3-dimethylcyclohexa-1,5-dien-1-yl)methylamino]ethanol?
2-[(3,3-dimethylcyclohexa-1,5-dien-1-yl)methylamino]ethanol has a molecular weight of 181.28 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethylcyclohexa-1,5-dien-1-yl)methylamino]ethanol is sourced from PubChem (CID 137427607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).