N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine

C20H25N — CID 60817589

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine
SMILESCC(C)CC(NCC1Cc2ccccc21)c1ccccc1
InChIInChI=1S/C20H25N/c1-15(2)12-20(16-8-4-3-5-9-16)21-14-18-13-17-10-6-7-11-19(17)18/h3-11,15,18,20-21H,12-14H2,1-2H3
InChIKeySSPUBFYSHHYDQI-UHFFFAOYSA-N
MW279.43 g/mol
LogP4.70
Rot. Bonds6

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine (PubChem CID 60817589) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine
PubChem CID60817589
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine
SMILESCC(C)CC(NCC1Cc2ccccc21)c1ccccc1
InChIInChI=1S/C20H25N/c1-15(2)12-20(16-8-4-3-5-9-16)21-14-18-13-17-10-6-7-11-19(17)18/h3-11,15,18,20-21H,12-14H2,1-2H3
InChIKeySSPUBFYSHHYDQI-UHFFFAOYSA-N
XLogP4.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine
CID 66419580
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3,3-dimethylbutan-2-amine
CID 115716884
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-fluorophenyl)ethanamine
CID 60816464
(1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine
CID 81405429
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyclopentylethanamine
CID 62633000
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine
CID 79251207
3-methyl-N-[(2-methylcyclohexyl)methyl]-1-phenylbutan-1-amine
CID 63453789
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine
CID 54921834
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine
CID 103781417
(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol
CID 106932270
2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
CID 66416967

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine (CID 60817589) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine is CC(C)CC(NCC1Cc2ccccc21)c1ccccc1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine?
The InChIKey is SSPUBFYSHHYDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N/c1-15(2)12-20(16-8-4-3-5-9-16)21-14-18-13-17-10-6-7-11-19(17)18/h3-11,15,18,20-21H,12-14H2,1-2H3.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine has a molecular weight of 279.43 g/mol, XLogP of 4.70, 6 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)-3-methyl-1-phenylbutan-1-amine is sourced from PubChem (CID 60817589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).