N-(3-amino-2,6-dimethylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C17H18N2O — CID 66394720

IUPACN-(3-amino-2,6-dimethylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCc1ccc(N)c(C)c1NC(=O)C1Cc2ccccc21
InChIInChI=1S/C17H18N2O/c1-10-7-8-15(18)11(2)16(10)19-17(20)14-9-12-5-3-4-6-13(12)14/h3-8,14H,9,18H2,1-2H3,(H,19,20)
InChIKeyDYZFERPCONWPLL-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.16
Rot. Bonds2

About N-(3-amino-2,6-dimethylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-(3-amino-2,6-dimethylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 66394720) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is N-(3-amino-2,6-dimethylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,6-dimethylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID66394720
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC NameN-(3-amino-2,6-dimethylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCc1ccc(N)c(C)c1NC(=O)C1Cc2ccccc21
InChIInChI=1S/C17H18N2O/c1-10-7-8-15(18)11(2)16(10)19-17(20)14-9-12-5-3-4-6-13(12)14/h3-8,14H,9,18H2,1-2H3,(H,19,20)
InChIKeyDYZFERPCONWPLL-UHFFFAOYSA-N
XLogP3.16
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,6-dimethylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(3-amino-2,6-dimethylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 66394720) is N-(3-amino-2,6-dimethylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(3-amino-2,6-dimethylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(3-amino-2,6-dimethylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is Cc1ccc(N)c(C)c1NC(=O)C1Cc2ccccc21.
What is the InChIKey of N-(3-amino-2,6-dimethylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is DYZFERPCONWPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-10-7-8-15(18)11(2)16(10)19-17(20)14-9-12-5-3-4-6-13(12)14/h3-8,14H,9,18H2,1-2H3,(H,19,20).
What are the key properties of N-(3-amino-2,6-dimethylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(3-amino-2,6-dimethylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 266.34 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,6-dimethylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 66394720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).