4-[(4-ethylcycloheptyl)amino]-2,5-dimethylphenol

C17H27NO — CID 106953853

IUPAC4-[(4-ethylcycloheptyl)amino]-2,5-dimethylphenol
SMILESCCC1CCCC(Nc2cc(C)c(O)cc2C)CC1
InChIInChI=1S/C17H27NO/c1-4-14-6-5-7-15(9-8-14)18-16-10-13(3)17(19)11-12(16)2/h10-11,14-15,18-19H,4-9H2,1-3H3
InChIKeyVQHOBGURDMHEME-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.78
Rot. Bonds3

About 4-[(4-ethylcycloheptyl)amino]-2,5-dimethylphenol

4-[(4-ethylcycloheptyl)amino]-2,5-dimethylphenol (PubChem CID 106953853) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 4-[(4-ethylcycloheptyl)amino]-2,5-dimethylphenol.

Molecular Properties

Compound Name4-[(4-ethylcycloheptyl)amino]-2,5-dimethylphenol
PubChem CID106953853
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name4-[(4-ethylcycloheptyl)amino]-2,5-dimethylphenol
SMILESCCC1CCCC(Nc2cc(C)c(O)cc2C)CC1
InChIInChI=1S/C17H27NO/c1-4-14-6-5-7-15(9-8-14)18-16-10-13(3)17(19)11-12(16)2/h10-11,14-15,18-19H,4-9H2,1-3H3
InChIKeyVQHOBGURDMHEME-UHFFFAOYSA-N
XLogP4.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylcycloheptyl)amino]-2,5-dimethylphenol?
The IUPAC name of 4-[(4-ethylcycloheptyl)amino]-2,5-dimethylphenol (CID 106953853) is 4-[(4-ethylcycloheptyl)amino]-2,5-dimethylphenol.
What is the SMILES notation for 4-[(4-ethylcycloheptyl)amino]-2,5-dimethylphenol?
The canonical SMILES for 4-[(4-ethylcycloheptyl)amino]-2,5-dimethylphenol is CCC1CCCC(Nc2cc(C)c(O)cc2C)CC1.
What is the InChIKey of 4-[(4-ethylcycloheptyl)amino]-2,5-dimethylphenol?
The InChIKey is VQHOBGURDMHEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-4-14-6-5-7-15(9-8-14)18-16-10-13(3)17(19)11-12(16)2/h10-11,14-15,18-19H,4-9H2,1-3H3.
What are the key properties of 4-[(4-ethylcycloheptyl)amino]-2,5-dimethylphenol?
4-[(4-ethylcycloheptyl)amino]-2,5-dimethylphenol has a molecular weight of 261.41 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylcycloheptyl)amino]-2,5-dimethylphenol is sourced from PubChem (CID 106953853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).