N-imino-4-methyl-3-(2-methylphenyl)benzenecarboximidamide;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

C31H31N3 — CID 142911086

IUPACN-imino-4-methyl-3-(2-methylphenyl)benzenecarboximidamide;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESCC1c2ccccc2CCc2ccccc21.[H]/N=C(\N=N\[H])c1ccc(C)c(-c2ccccc2C)c1
InChIInChI=1S/C16H16.C15H15N3/c1-12-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(12)14;1-10-5-3-4-6-13(10)14-9-12(15(16)18-17)8-7-11(14)2/h2-9,12H,10-11H2,1H3;3-9,16-17H,1-2H3/b;16-15-,18-17+
InChIKeyTTXRQCGXIOZIBR-JEBNNUJKSA-N
MW445.61 g/mol
LogP8.26
Rot. Bonds2

About N-imino-4-methyl-3-(2-methylphenyl)benzenecarboximidamide;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

N-imino-4-methyl-3-(2-methylphenyl)benzenecarboximidamide;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (PubChem CID 142911086) has the molecular formula C31H31N3 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-imino-4-methyl-3-(2-methylphenyl)benzenecarboximidamide;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.

Molecular Properties

Compound NameN-imino-4-methyl-3-(2-methylphenyl)benzenecarboximidamide;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
PubChem CID142911086
Molecular FormulaC31H31N3
Molecular Weight445.61 g/mol
Exact Mass445.25
IUPAC NameN-imino-4-methyl-3-(2-methylphenyl)benzenecarboximidamide;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESCC1c2ccccc2CCc2ccccc21.[H]/N=C(\N=N\[H])c1ccc(C)c(-c2ccccc2C)c1
InChIInChI=1S/C16H16.C15H15N3/c1-12-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(12)14;1-10-5-3-4-6-13(10)14-9-12(15(16)18-17)8-7-11(14)2/h2-9,12H,10-11H2,1H3;3-9,16-17H,1-2H3/b;16-15-,18-17+
InChIKeyTTXRQCGXIOZIBR-JEBNNUJKSA-N
XLogP8.26
TPSA60.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-imino-4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)benzenecarboximidamide
CID 142938749
ethane;4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-N-imino-3,5-dimethylbenzenecarboximidamide;methanamine;2-methylpropane-2-thiol
CID 142410869
acetylene;N-imino-5-[(E)-2-methylbut-2-enyl]-6H-phenanthridine-2-carboximidamide;3-methoxyprop-1-ene
CID 143165766
6-chloro-2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
CID 142258016
[(E)-(1-methyl-3,4-dihydro-1H-naphthalen-2-ylidene)amino]urea
CID 121000811
CID 143613494
CID 143613494
1-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-9H-fluorene
CID 145108730
9-benzyl-N-iminocarbazole-3-carboximidamide
CID 142911388
(3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 59934246
N-imino-9-(naphthalen-1-ylmethyl)carbazole-3-carboximidamide
CID 142223642
4-(2,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-amine
CID 114081048
9H-fluorene-3-carboximidamide
CID 142615389

Frequently Asked Questions

What is the IUPAC name of N-imino-4-methyl-3-(2-methylphenyl)benzenecarboximidamide;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The IUPAC name of N-imino-4-methyl-3-(2-methylphenyl)benzenecarboximidamide;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (CID 142911086) is N-imino-4-methyl-3-(2-methylphenyl)benzenecarboximidamide;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.
What is the SMILES notation for N-imino-4-methyl-3-(2-methylphenyl)benzenecarboximidamide;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The canonical SMILES for N-imino-4-methyl-3-(2-methylphenyl)benzenecarboximidamide;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is CC1c2ccccc2CCc2ccccc21.[H]/N=C(\N=N\[H])c1ccc(C)c(-c2ccccc2C)c1.
What is the InChIKey of N-imino-4-methyl-3-(2-methylphenyl)benzenecarboximidamide;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The InChIKey is TTXRQCGXIOZIBR-JEBNNUJKSA-N. The full InChI is InChI=1S/C16H16.C15H15N3/c1-12-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(12)14;1-10-5-3-4-6-13(10)14-9-12(15(16)18-17)8-7-11(14)2/h2-9,12H,10-11H2,1H3;3-9,16-17H,1-2H3/b;16-15-,18-17+.
What are the key properties of N-imino-4-methyl-3-(2-methylphenyl)benzenecarboximidamide;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
N-imino-4-methyl-3-(2-methylphenyl)benzenecarboximidamide;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene has a molecular weight of 445.61 g/mol, XLogP of 8.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-imino-4-methyl-3-(2-methylphenyl)benzenecarboximidamide;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is sourced from PubChem (CID 142911086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).