2,3-dimethylbut-2-ene;diphenylmethanamine;ethane;ethene;1-ethyl-4-methylbenzene;formaldehyde;3-methyl-1-(2-methylphenyl)but-2-en-1-imine

C45H64N2O — CID 143440815

IUPAC2,3-dimethylbut-2-ene;diphenylmethanamine;ethane;ethene;1-ethyl-4-methylbenzene;formaldehyde;3-methyl-1-(2-methylphenyl)but-2-en-1-imine
SMILESC=C.C=O.CC.CC(C)=C(C)C.CCc1ccc(C)cc1.NC(c1ccccc1)c1ccccc1.[H]/N=C(\C=C(C)C)c1ccccc1C
InChIInChI=1S/C13H13N.C12H15N.C9H12.C6H12.C2H6.C2H4.CH2O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-9(2)8-12(13)11-7-5-4-6-10(11)3;1-3-9-6-4-8(2)5-7-9;1-5(2)6(3)4;3*1-2/h1-10,13H,14H2;4-8,13H,1-3H3;4-7H,3H2,1-2H3;1-4H3;1-2H3;1-2H2;1H2/b;13-12+;;;;;
InChIKeyBDVBBRDQQBTPAV-ZEFOMJOMSA-N
MW649.02 g/mol
LogP12.63
Rot. Bonds5

About 2,3-dimethylbut-2-ene;diphenylmethanamine;ethane;ethene;1-ethyl-4-methylbenzene;formaldehyde;3-methyl-1-(2-methylphenyl)but-2-en-1-imine

2,3-dimethylbut-2-ene;diphenylmethanamine;ethane;ethene;1-ethyl-4-methylbenzene;formaldehyde;3-methyl-1-(2-methylphenyl)but-2-en-1-imine (PubChem CID 143440815) has the molecular formula C45H64N2O and a molecular weight of 649.02 g/mol. Its IUPAC name is 2,3-dimethylbut-2-ene;diphenylmethanamine;ethane;ethene;1-ethyl-4-methylbenzene;formaldehyde;3-methyl-1-(2-methylphenyl)but-2-en-1-imine.

Molecular Properties

Compound Name2,3-dimethylbut-2-ene;diphenylmethanamine;ethane;ethene;1-ethyl-4-methylbenzene;formaldehyde;3-methyl-1-(2-methylphenyl)but-2-en-1-imine
PubChem CID143440815
Molecular FormulaC45H64N2O
Molecular Weight649.02 g/mol
Exact Mass648.50
IUPAC Name2,3-dimethylbut-2-ene;diphenylmethanamine;ethane;ethene;1-ethyl-4-methylbenzene;formaldehyde;3-methyl-1-(2-methylphenyl)but-2-en-1-imine
SMILESC=C.C=O.CC.CC(C)=C(C)C.CCc1ccc(C)cc1.NC(c1ccccc1)c1ccccc1.[H]/N=C(\C=C(C)C)c1ccccc1C
InChIInChI=1S/C13H13N.C12H15N.C9H12.C6H12.C2H6.C2H4.CH2O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-9(2)8-12(13)11-7-5-4-6-10(11)3;1-3-9-6-4-8(2)5-7-9;1-5(2)6(3)4;3*1-2/h1-10,13H,14H2;4-8,13H,1-3H3;4-7H,3H2,1-2H3;1-4H3;1-2H3;1-2H2;1H2/b;13-12+;;;;;
InChIKeyBDVBBRDQQBTPAV-ZEFOMJOMSA-N
XLogP12.63
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.02
LogP ≤ 512.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylphenyl)-3-methylbut-2-en-1-imine
CID 167296423
2,3-dimethylbut-1-ene;1-[(3Z,6E,8Z)-2,6-dimethyl-5-methylidenedeca-1,3,6,8-tetraen-3-yl]-2-methylbenzene;ethane;1-ethyl-4-methylbenzene
CID 166131621
1,2-diphenylpropan-1-one;ethane;1-ethyl-4-methylbenzene;dihydrate
CID 144999530
ethylbenzene;1-ethyl-4-methylbenzene;propane
CID 160625021
1-ethyl-4-methylcyclodeca-1,3,5,7,9-pentaene
CID 123858491
ethane;1-ethyl-4-methylbenzene;prop-1-ene
CID 143347591
ethane;ethylbenzene;toluene
CID 159408087
(2,5-dimethylphenyl)-(4-ethylphenyl)methanamine
CID 43198611
bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate
CID 67180371
ethyl 3-oxo-2-phenylbutanimidate
CID 24973924
N-[1-(4-ethylphenyl)ethyl]-2-methylbenzamide
CID 17326783
3,4-dimethylpenta-1,3-diene;ethane;1-ethenyl-4-methylbenzene;4-ethylheptane;1-methyl-2-(4-methylpenta-1,3-dien-2-yl)benzene;toluene
CID 145499887

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbut-2-ene;diphenylmethanamine;ethane;ethene;1-ethyl-4-methylbenzene;formaldehyde;3-methyl-1-(2-methylphenyl)but-2-en-1-imine?
The IUPAC name of 2,3-dimethylbut-2-ene;diphenylmethanamine;ethane;ethene;1-ethyl-4-methylbenzene;formaldehyde;3-methyl-1-(2-methylphenyl)but-2-en-1-imine (CID 143440815) is 2,3-dimethylbut-2-ene;diphenylmethanamine;ethane;ethene;1-ethyl-4-methylbenzene;formaldehyde;3-methyl-1-(2-methylphenyl)but-2-en-1-imine.
What is the SMILES notation for 2,3-dimethylbut-2-ene;diphenylmethanamine;ethane;ethene;1-ethyl-4-methylbenzene;formaldehyde;3-methyl-1-(2-methylphenyl)but-2-en-1-imine?
The canonical SMILES for 2,3-dimethylbut-2-ene;diphenylmethanamine;ethane;ethene;1-ethyl-4-methylbenzene;formaldehyde;3-methyl-1-(2-methylphenyl)but-2-en-1-imine is C=C.C=O.CC.CC(C)=C(C)C.CCc1ccc(C)cc1.NC(c1ccccc1)c1ccccc1.[H]/N=C(\C=C(C)C)c1ccccc1C.
What is the InChIKey of 2,3-dimethylbut-2-ene;diphenylmethanamine;ethane;ethene;1-ethyl-4-methylbenzene;formaldehyde;3-methyl-1-(2-methylphenyl)but-2-en-1-imine?
The InChIKey is BDVBBRDQQBTPAV-ZEFOMJOMSA-N. The full InChI is InChI=1S/C13H13N.C12H15N.C9H12.C6H12.C2H6.C2H4.CH2O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-9(2)8-12(13)11-7-5-4-6-10(11)3;1-3-9-6-4-8(2)5-7-9;1-5(2)6(3)4;3*1-2/h1-10,13H,14H2;4-8,13H,1-3H3;4-7H,3H2,1-2H3;1-4H3;1-2H3;1-2H2;1H2/b;13-12+;;;;;.
What are the key properties of 2,3-dimethylbut-2-ene;diphenylmethanamine;ethane;ethene;1-ethyl-4-methylbenzene;formaldehyde;3-methyl-1-(2-methylphenyl)but-2-en-1-imine?
2,3-dimethylbut-2-ene;diphenylmethanamine;ethane;ethene;1-ethyl-4-methylbenzene;formaldehyde;3-methyl-1-(2-methylphenyl)but-2-en-1-imine has a molecular weight of 649.02 g/mol, XLogP of 12.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbut-2-ene;diphenylmethanamine;ethane;ethene;1-ethyl-4-methylbenzene;formaldehyde;3-methyl-1-(2-methylphenyl)but-2-en-1-imine is sourced from PubChem (CID 143440815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).