1-(2-bromophenyl)-4-methoxy-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine

C19H26BrNO — CID 135002083

IUPAC1-(2-bromophenyl)-4-methoxy-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine
SMILESCOCC#C/C(=N\C(C)(C)CC(C)(C)C)c1ccccc1Br
InChIInChI=1S/C19H26BrNO/c1-18(2,3)14-19(4,5)21-17(12-9-13-22-6)15-10-7-8-11-16(15)20/h7-8,10-11H,13-14H2,1-6H3/b21-17+
InChIKeyJYVRUBNQZJQHSA-HEHNFIMWSA-N
MW364.33 g/mol
LogP5.10
Rot. Bonds4

About 1-(2-bromophenyl)-4-methoxy-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine

1-(2-bromophenyl)-4-methoxy-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine (PubChem CID 135002083) has the molecular formula C19H26BrNO and a molecular weight of 364.33 g/mol. Its IUPAC name is 1-(2-bromophenyl)-4-methoxy-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine.

Molecular Properties

Compound Name1-(2-bromophenyl)-4-methoxy-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine
PubChem CID135002083
Molecular FormulaC19H26BrNO
Molecular Weight364.33 g/mol
Exact Mass363.12
IUPAC Name1-(2-bromophenyl)-4-methoxy-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine
SMILESCOCC#C/C(=N\C(C)(C)CC(C)(C)C)c1ccccc1Br
InChIInChI=1S/C19H26BrNO/c1-18(2,3)14-19(4,5)21-17(12-9-13-22-6)15-10-7-8-11-16(15)20/h7-8,10-11H,13-14H2,1-6H3/b21-17+
InChIKeyJYVRUBNQZJQHSA-HEHNFIMWSA-N
XLogP5.10
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.33
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-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-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 135002074
1-(2-bromophenyl)-4-(oxan-2-yloxy)-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine
CID 135002082

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-4-methoxy-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine?
The IUPAC name of 1-(2-bromophenyl)-4-methoxy-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine (CID 135002083) is 1-(2-bromophenyl)-4-methoxy-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine.
What is the SMILES notation for 1-(2-bromophenyl)-4-methoxy-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine?
The canonical SMILES for 1-(2-bromophenyl)-4-methoxy-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine is COCC#C/C(=N\C(C)(C)CC(C)(C)C)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-4-methoxy-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine?
The InChIKey is JYVRUBNQZJQHSA-HEHNFIMWSA-N. The full InChI is InChI=1S/C19H26BrNO/c1-18(2,3)14-19(4,5)21-17(12-9-13-22-6)15-10-7-8-11-16(15)20/h7-8,10-11H,13-14H2,1-6H3/b21-17+.
What are the key properties of 1-(2-bromophenyl)-4-methoxy-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine?
1-(2-bromophenyl)-4-methoxy-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine has a molecular weight of 364.33 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-4-methoxy-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine is sourced from PubChem (CID 135002083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).