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

C23H32BrNO2 — CID 135002082

IUPAC1-(2-bromophenyl)-4-(oxan-2-yloxy)-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine
SMILESCC(C)(C)CC(C)(C)/N=C(\C#CCOC1CCCCO1)c1ccccc1Br
InChIInChI=1S/C23H32BrNO2/c1-22(2,3)17-23(4,5)25-20(18-11-6-7-12-19(18)24)13-10-16-27-21-14-8-9-15-26-21/h6-7,11-12,21H,8-9,14-17H2,1-5H3/b25-20+
InChIKeyQAKDMULNYAYSBG-LKUDQCMESA-N
MW434.42 g/mol
LogP6.00
Rot. Bonds5

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

1-(2-bromophenyl)-4-(oxan-2-yloxy)-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine (PubChem CID 135002082) has the molecular formula C23H32BrNO2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-(2-bromophenyl)-4-(oxan-2-yloxy)-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine.

Molecular Properties

Compound Name1-(2-bromophenyl)-4-(oxan-2-yloxy)-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine
PubChem CID135002082
Molecular FormulaC23H32BrNO2
Molecular Weight434.42 g/mol
Exact Mass433.16
IUPAC Name1-(2-bromophenyl)-4-(oxan-2-yloxy)-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine
SMILESCC(C)(C)CC(C)(C)/N=C(\C#CCOC1CCCCO1)c1ccccc1Br
InChIInChI=1S/C23H32BrNO2/c1-22(2,3)17-23(4,5)25-20(18-11-6-7-12-19(18)24)13-10-16-27-21-14-8-9-15-26-21/h6-7,11-12,21H,8-9,14-17H2,1-5H3/b25-20+
InChIKeyQAKDMULNYAYSBG-LKUDQCMESA-N
XLogP6.00
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-4-methoxy-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine
CID 135002083

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-4-(oxan-2-yloxy)-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine?
The IUPAC name of 1-(2-bromophenyl)-4-(oxan-2-yloxy)-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine (CID 135002082) is 1-(2-bromophenyl)-4-(oxan-2-yloxy)-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine.
What is the SMILES notation for 1-(2-bromophenyl)-4-(oxan-2-yloxy)-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine?
The canonical SMILES for 1-(2-bromophenyl)-4-(oxan-2-yloxy)-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine is CC(C)(C)CC(C)(C)/N=C(\C#CCOC1CCCCO1)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-4-(oxan-2-yloxy)-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine?
The InChIKey is QAKDMULNYAYSBG-LKUDQCMESA-N. The full InChI is InChI=1S/C23H32BrNO2/c1-22(2,3)17-23(4,5)25-20(18-11-6-7-12-19(18)24)13-10-16-27-21-14-8-9-15-26-21/h6-7,11-12,21H,8-9,14-17H2,1-5H3/b25-20+.
What are the key properties of 1-(2-bromophenyl)-4-(oxan-2-yloxy)-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine?
1-(2-bromophenyl)-4-(oxan-2-yloxy)-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine has a molecular weight of 434.42 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-4-(oxan-2-yloxy)-N-(2,4,4-trimethylpentan-2-yl)but-2-yn-1-imine is sourced from PubChem (CID 135002082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).