2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol

C17H19NO — CID 112554699

IUPAC2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol
SMILESCc1cccc(CNCC2Cc3ccccc32)c1O
InChIInChI=1S/C17H19NO/c1-12-5-4-7-14(17(12)19)10-18-11-15-9-13-6-2-3-8-16(13)15/h2-8,15,18-19H,9-11H2,1H3
InChIKeyMMNPLGBMABVSJA-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.13
Rot. Bonds4

About 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol

2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol (PubChem CID 112554699) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol
PubChem CID112554699
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol
SMILESCc1cccc(CNCC2Cc3ccccc32)c1O
InChIInChI=1S/C17H19NO/c1-12-5-4-7-14(17(12)19)10-18-11-15-9-13-6-2-3-8-16(13)15/h2-8,15,18-19H,9-11H2,1H3
InChIKeyMMNPLGBMABVSJA-UHFFFAOYSA-N
XLogP3.13
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 60816794
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 60817584
methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate
CID 60817429
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine
CID 66419882
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 60815542
(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol
CID 106932270
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 60816926
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360694
1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine
CID 99814841
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol
CID 79356097
N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine
CID 62698294
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-ethylfuran-2-yl)methyl]methanamine
CID 62346347

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol?
The IUPAC name of 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol (CID 112554699) is 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol.
What is the SMILES notation for 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol?
The canonical SMILES for 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol is Cc1cccc(CNCC2Cc3ccccc32)c1O.
What is the InChIKey of 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol?
The InChIKey is MMNPLGBMABVSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-12-5-4-7-14(17(12)19)10-18-11-15-9-13-6-2-3-8-16(13)15/h2-8,15,18-19H,9-11H2,1H3.
What are the key properties of 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol?
2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol has a molecular weight of 253.34 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol is sourced from PubChem (CID 112554699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).