1-(2-bromophenyl)-3-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine

C23H30BrN — CID 135002074

IUPAC1-(2-bromophenyl)-3-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
SMILESCC(C)(C)CC(C)(C)/N=C(\C#CC1=CCCCC1)c1ccccc1Br
InChIInChI=1S/C23H30BrN/c1-22(2,3)17-23(4,5)25-21(19-13-9-10-14-20(19)24)16-15-18-11-7-6-8-12-18/h9-11,13-14H,6-8,12,17H2,1-5H3/b25-21+
InChIKeyVYTZDKWGVPCFMT-NJNXFGOHSA-N
MW400.40 g/mol
LogP6.96
Rot. Bonds3

About 1-(2-bromophenyl)-3-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine

1-(2-bromophenyl)-3-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine (PubChem CID 135002074) has the molecular formula C23H30BrN and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
PubChem CID135002074
Molecular FormulaC23H30BrN
Molecular Weight400.40 g/mol
Exact Mass399.16
IUPAC Name1-(2-bromophenyl)-3-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
SMILESCC(C)(C)CC(C)(C)/N=C(\C#CC1=CCCCC1)c1ccccc1Br
InChIInChI=1S/C23H30BrN/c1-22(2,3)17-23(4,5)25-21(19-13-9-10-14-20(19)24)16-15-18-11-7-6-8-12-18/h9-11,13-14H,6-8,12,17H2,1-5H3/b25-21+
InChIKeyVYTZDKWGVPCFMT-NJNXFGOHSA-N
XLogP6.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 56.96
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)-1-(2,3,4,5,6-pentafluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine
CID 56641726
1-(2-bromophenyl)-1-(2,6-difluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine
CID 101534294
N-[2-(2-bromophenyl)ethyl]-1-phenylethanimine
CID 85785852
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)-4-methoxy-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine
CID 135002083
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-(2-bromophenyl)-3-[4-[3-(2-bromophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)prop-1-ynyl]phenyl]-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 135002312
N-(1-(4-bromophenyl)butylidene)-2-methylpropan-2-amine
CID 117952940

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
The IUPAC name of 1-(2-bromophenyl)-3-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine (CID 135002074) is 1-(2-bromophenyl)-3-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine.
What is the SMILES notation for 1-(2-bromophenyl)-3-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
The canonical SMILES for 1-(2-bromophenyl)-3-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine is CC(C)(C)CC(C)(C)/N=C(\C#CC1=CCCCC1)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-3-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
The InChIKey is VYTZDKWGVPCFMT-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H30BrN/c1-22(2,3)17-23(4,5)25-21(19-13-9-10-14-20(19)24)16-15-18-11-7-6-8-12-18/h9-11,13-14H,6-8,12,17H2,1-5H3/b25-21+.
What are the key properties of 1-(2-bromophenyl)-3-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
1-(2-bromophenyl)-3-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine has a molecular weight of 400.40 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine is sourced from PubChem (CID 135002074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).