1-(6-bromo-2,3-dihydro-1H-inden-5-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine

C26H30BrN — CID 135002303

IUPAC1-(6-bromo-2,3-dihydro-1H-inden-5-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
SMILESCC(C)(C)CC(C)(C)/N=C(\C#Cc1ccccc1)c1cc2c(cc1Br)CCC2
InChIInChI=1S/C26H30BrN/c1-25(2,3)18-26(4,5)28-24(15-14-19-10-7-6-8-11-19)22-16-20-12-9-13-21(20)17-23(22)27/h6-8,10-11,16-17H,9,12-13,18H2,1-5H3/b28-24+
InChIKeyWZAAHYYVHAKNJO-ZZIIXHQDSA-N
MW436.44 g/mol
LogP6.99
Rot. Bonds3

About 1-(6-bromo-2,3-dihydro-1H-inden-5-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine

1-(6-bromo-2,3-dihydro-1H-inden-5-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine (PubChem CID 135002303) has the molecular formula C26H30BrN and a molecular weight of 436.44 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1H-inden-5-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1H-inden-5-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
PubChem CID135002303
Molecular FormulaC26H30BrN
Molecular Weight436.44 g/mol
Exact Mass435.16
IUPAC Name1-(6-bromo-2,3-dihydro-1H-inden-5-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
SMILESCC(C)(C)CC(C)(C)/N=C(\C#Cc1ccccc1)c1cc2c(cc1Br)CCC2
InChIInChI=1S/C26H30BrN/c1-25(2,3)18-26(4,5)28-24(15-14-19-10-7-6-8-11-19)22-16-20-12-9-13-21(20)17-23(22)27/h6-8,10-11,16-17H,9,12-13,18H2,1-5H3/b28-24+
InChIKeyWZAAHYYVHAKNJO-ZZIIXHQDSA-N
XLogP6.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 56.99
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

1-(2-bromophenyl)-3-(4-methylphenyl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 101534292
1-(2-bromo-4,5-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 135002094
1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 135002302
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

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1H-inden-5-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
The IUPAC name of 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) is 1-(6-bromo-2,3-dihydro-1H-inden-5-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1H-inden-5-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1H-inden-5-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine is CC(C)(C)CC(C)(C)/N=C(\C#Cc1ccccc1)c1cc2c(cc1Br)CCC2.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1H-inden-5-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
The InChIKey is WZAAHYYVHAKNJO-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H30BrN/c1-25(2,3)18-26(4,5)28-24(15-14-19-10-7-6-8-11-19)22-16-20-12-9-13-21(20)17-23(22)27/h6-8,10-11,16-17H,9,12-13,18H2,1-5H3/b28-24+.
What are the key properties of 1-(6-bromo-2,3-dihydro-1H-inden-5-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
1-(6-bromo-2,3-dihydro-1H-inden-5-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine has a molecular weight of 436.44 g/mol, XLogP of 6.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1H-inden-5-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine is sourced from PubChem (CID 135002303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).