N-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C17H18N2O — CID 66395901

IUPACN-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCC(N)c1ccc(NC(=O)C2Cc3ccccc32)cc1
InChIInChI=1S/C17H18N2O/c1-11(18)12-6-8-14(9-7-12)19-17(20)16-10-13-4-2-3-5-15(13)16/h2-9,11,16H,10,18H2,1H3,(H,19,20)
InChIKeyRRVGQYLNAJDKDD-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.98
Rot. Bonds3

About N-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 66395901) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is N-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID66395901
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC NameN-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCC(N)c1ccc(NC(=O)C2Cc3ccccc32)cc1
InChIInChI=1S/C17H18N2O/c1-11(18)12-6-8-14(9-7-12)19-17(20)16-10-13-4-2-3-5-15(13)16/h2-9,11,16H,10,18H2,1H3,(H,19,20)
InChIKeyRRVGQYLNAJDKDD-UHFFFAOYSA-N
XLogP2.98
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-hydroxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396911
N-[4-(2-aminoethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396655
N-(2-amino-3-methylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66397119
N-(3-acetylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64857039
N-[4-(1-aminoethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 16794453
N-(4-chloro-3-hydroxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394969
2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid
CID 66396862
N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114296152
N-[(2R)-2-hydroxypropyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 83032513
4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid
CID 66394930
N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395688
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-propan-2-ylphenyl)methanone
CID 64986357

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 66395901) is N-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is CC(N)c1ccc(NC(=O)C2Cc3ccccc32)cc1.
What is the InChIKey of N-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is RRVGQYLNAJDKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-11(18)12-6-8-14(9-7-12)19-17(20)16-10-13-4-2-3-5-15(13)16/h2-9,11,16H,10,18H2,1H3,(H,19,20).
What are the key properties of N-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 266.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-aminoethyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 66395901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).