1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine

C25H30BrN — CID 135002302

IUPAC1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
SMILESCc1ccc(C)c(/C(C#Cc2ccccc2)=N/C(C)(C)CC(C)(C)C)c1Br
InChIInChI=1S/C25H30BrN/c1-18-13-14-19(2)23(26)22(18)21(16-15-20-11-9-8-10-12-20)27-25(6,7)17-24(3,4)5/h8-14H,17H2,1-7H3/b27-21+
InChIKeyVMISIIHGNZPXKJ-SZXQPVLSSA-N
MW424.43 g/mol
LogP7.12
Rot. Bonds3

About 1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine

1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine (PubChem CID 135002302) has the molecular formula C25H30BrN and a molecular weight of 424.43 g/mol. Its IUPAC name is 1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine.

Molecular Properties

Compound Name1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
PubChem CID135002302
Molecular FormulaC25H30BrN
Molecular Weight424.43 g/mol
Exact Mass423.16
IUPAC Name1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
SMILESCc1ccc(C)c(/C(C#Cc2ccccc2)=N/C(C)(C)CC(C)(C)C)c1Br
InChIInChI=1S/C25H30BrN/c1-18-13-14-19(2)23(26)22(18)21(16-15-20-11-9-8-10-12-20)27-25(6,7)17-24(3,4)5/h8-14H,17H2,1-7H3/b27-21+
InChIKeyVMISIIHGNZPXKJ-SZXQPVLSSA-N
XLogP7.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-Dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane
CID 11261107
1-(2-bromophenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 101509042
1-(2-bromophenyl)-4,4-dimethyl-N-(2,4,4-trimethylpentan-2-yl)pent-2-yn-1-imine
CID 101509043
1-(2-bromophenyl)-3-(4-methylphenyl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 101534292
1-(2-bromophenyl)-3-naphthalen-1-yl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 101534293
1-(2-bromophenyl)-3-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 135002074
1-(2-bromo-4,5-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 135002094
1-(6-bromo-2,3-dihydro-1H-inden-5-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 135002303
1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 135002310
6-(3-bromo-2-methylphenyl)-3-tert-butyl-1,3-dideuterio-4H-isoquinoline
CID 175754706
1,3-Dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene
CID 11224960
2-[3-Bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 11226618

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
The IUPAC name of 1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine (CID 135002302) is 1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine.
What is the SMILES notation for 1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
The canonical SMILES for 1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine is Cc1ccc(C)c(/C(C#Cc2ccccc2)=N/C(C)(C)CC(C)(C)C)c1Br.
What is the InChIKey of 1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
The InChIKey is VMISIIHGNZPXKJ-SZXQPVLSSA-N. The full InChI is InChI=1S/C25H30BrN/c1-18-13-14-19(2)23(26)22(18)21(16-15-20-11-9-8-10-12-20)27-25(6,7)17-24(3,4)5/h8-14H,17H2,1-7H3/b27-21+.
What are the key properties of 1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine has a molecular weight of 424.43 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine is sourced from PubChem (CID 135002302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).