3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide

C12H16N2O — CID 66418506

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide
SMILESNC(=O)CCNCC1Cc2ccccc21
InChIInChI=1S/C12H16N2O/c13-12(15)5-6-14-8-10-7-9-3-1-2-4-11(9)10/h1-4,10,14H,5-8H2,(H2,13,15)
InChIKeyRQLRZDCLTNJXDU-UHFFFAOYSA-N
MW204.27 g/mol
LogP0.79
Rot. Bonds5

About 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide (PubChem CID 66418506) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide
PubChem CID66418506
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide
SMILESNC(=O)CCNCC1Cc2ccccc21
InChIInChI=1S/C12H16N2O/c13-12(15)5-6-14-8-10-7-9-3-1-2-4-11(9)10/h1-4,10,14H,5-8H2,(H2,13,15)
InChIKeyRQLRZDCLTNJXDU-UHFFFAOYSA-N
XLogP0.79
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.79
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

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine
CID 114505182
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol
CID 79356097
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine
CID 66394889
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanediamide
CID 54928768
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)heptan-1-amine
CID 54922061
1-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cyclobutane-1-carboxamide
CID 81179569
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-methoxyethoxy)ethanamine
CID 66418901
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine
CID 104807157
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-butylacetamide
CID 66396017
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid
CID 104644694
4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide
CID 102664711
(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol
CID 106932270

Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide (CID 66418506) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide is NC(=O)CCNCC1Cc2ccccc21.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide?
The InChIKey is RQLRZDCLTNJXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c13-12(15)5-6-14-8-10-7-9-3-1-2-4-11(9)10/h1-4,10,14H,5-8H2,(H2,13,15).
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide has a molecular weight of 204.27 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide is sourced from PubChem (CID 66418506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).