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

C13H18N2O — CID 66395688

IUPACN-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCC(CN)CNC(=O)C1Cc2ccccc21
InChIInChI=1S/C13H18N2O/c1-9(7-14)8-15-13(16)12-6-10-4-2-3-5-11(10)12/h2-5,9,12H,6-8,14H2,1H3,(H,15,16)
InChIKeyCQSJZBYTHHMJPU-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.04
Rot. Bonds4

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

N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 66395688) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID66395688
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC NameN-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCC(CN)CNC(=O)C1Cc2ccccc21
InChIInChI=1S/C13H18N2O/c1-9(7-14)8-15-13(16)12-6-10-4-2-3-5-11(10)12/h2-5,9,12H,6-8,14H2,1H3,(H,15,16)
InChIKeyCQSJZBYTHHMJPU-UHFFFAOYSA-N
XLogP1.04
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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
N-(2-amino-3-methylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66397119
N-(2-ethylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 115648847
N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395346
N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114301657
N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 104593752
N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 107156553
N-(3-amino-2-methylpropyl)-3,4-dihydro-2H-chromene-4-carboxamide;hydrochloride
CID 119996124
N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394762
N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396131
N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396706

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 66395688) is N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is CC(CN)CNC(=O)C1Cc2ccccc21.
What is the InChIKey of N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is CQSJZBYTHHMJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9(7-14)8-15-13(16)12-6-10-4-2-3-5-11(10)12/h2-5,9,12H,6-8,14H2,1H3,(H,15,16).
What are the key properties of N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 218.30 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 66395688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).