1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine

C20H25N — CID 66396108

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine
SMILESCNC(c1ccc(CC(C)C)cc1)C1Cc2ccccc21
InChIInChI=1S/C20H25N/c1-14(2)12-15-8-10-16(11-9-15)20(21-3)19-13-17-6-4-5-7-18(17)19/h4-11,14,19-21H,12-13H2,1-3H3
InChIKeyPYZGXJSCDINNMM-UHFFFAOYSA-N
MW279.43 g/mol
LogP4.49
Rot. Bonds5

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine (PubChem CID 66396108) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine
PubChem CID66396108
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine
SMILESCNC(c1ccc(CC(C)C)cc1)C1Cc2ccccc21
InChIInChI=1S/C20H25N/c1-14(2)12-15-8-10-16(11-9-15)20(21-3)19-13-17-6-4-5-7-18(17)19/h4-11,14,19-21H,12-13H2,1-3H3
InChIKeyPYZGXJSCDINNMM-UHFFFAOYSA-N
XLogP4.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-naphthalen-2-ylmethanamine
CID 64984445
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(cyclohepten-1-yl)-N-methylmethanamine
CID 66396114
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 64984059
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-fluoro-2,6-dimethylphenyl)-N-methylmethanamine
CID 106877772
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-difluorophenyl)-N-methylmethanamine
CID 64984157
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-(4-methyl-3-pyridinyl)methanamine
CID 66271868
N-methyl-1-(4-methylphenyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
CID 62718728
1-(2,3-dihydro-1-benzofuran-2-yl)-N-methyl-1-(4-propylphenyl)methanamine
CID 43484908
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine
CID 64983999
1-[bromo(phenyl)methyl]-4-(2-methylpropyl)benzene
CID 19010746
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(6-methyl-3-pyridinyl)methyl]ethanamine
CID 64984458
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methoxy-3,4-dimethylphenyl)-N-methylmethanamine
CID 103433551

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine (CID 66396108) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine is CNC(c1ccc(CC(C)C)cc1)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine?
The InChIKey is PYZGXJSCDINNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N/c1-14(2)12-15-8-10-16(11-9-15)20(21-3)19-13-17-6-4-5-7-18(17)19/h4-11,14,19-21H,12-13H2,1-3H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine has a molecular weight of 279.43 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine is sourced from PubChem (CID 66396108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).