N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylbut-3-yn-2-amine

C14H17N — CID 66418713

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NCC1Cc2ccccc21
InChIInChI=1S/C14H17N/c1-4-14(2,3)15-10-12-9-11-7-5-6-8-13(11)12/h1,5-8,12,15H,9-10H2,2-3H3
InChIKeyJKGDUPKNVBMHFN-UHFFFAOYSA-N
MW199.30 g/mol
LogP2.33
Rot. Bonds3

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylbut-3-yn-2-amine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylbut-3-yn-2-amine (PubChem CID 66418713) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylbut-3-yn-2-amine
PubChem CID66418713
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NCC1Cc2ccccc21
InChIInChI=1S/C14H17N/c1-4-14(2,3)15-10-12-9-11-7-5-6-8-13(11)12/h1,5-8,12,15H,9-10H2,2-3H3
InChIKeyJKGDUPKNVBMHFN-UHFFFAOYSA-N
XLogP2.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155990
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-tert-butylaniline
CID 66419104
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3,3-dimethylbutan-2-amine
CID 115716884
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)-4,4,4-trifluorobutan-2-amine
CID 103781417
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol
CID 106349555
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydro-1H-inden-2-amine
CID 60815385
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylcyclopropan-1-amine
CID 66418322
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,6-diethylaniline
CID 66418127
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methoxy-2-methylpropanamide
CID 113233391
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid
CID 104644694
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine
CID 104807157

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylbut-3-yn-2-amine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylbut-3-yn-2-amine (CID 66418713) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylbut-3-yn-2-amine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylbut-3-yn-2-amine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylbut-3-yn-2-amine is C#CC(C)(C)NCC1Cc2ccccc21.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylbut-3-yn-2-amine?
The InChIKey is JKGDUPKNVBMHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-4-14(2,3)15-10-12-9-11-7-5-6-8-13(11)12/h1,5-8,12,15H,9-10H2,2-3H3.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylbut-3-yn-2-amine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylbut-3-yn-2-amine has a molecular weight of 199.30 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 66418713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).