lithium;alumane;4-bromo-3-methylbenzonitrile;(4-bromo-3-methylphenyl)methanamine;hydride

C16H20AlBr2LiN2 — CID 158510263

IUPAClithium;alumane;4-bromo-3-methylbenzonitrile;(4-bromo-3-methylphenyl)methanamine;hydride
SMILESCc1cc(C#N)ccc1Br.Cc1cc(CN)ccc1Br.[AlH3].[H-].[Li+]
InChIInChI=1S/C8H10BrN.C8H6BrN.Al.Li.4H/c2*1-6-4-7(5-10)2-3-8(6)9;;;;;;/h2-4H,5,10H2,1H3;2-4H,1H3;;;;;;/q;;;+1;;;;-1
InChIKeyIDJVISBBTREMOX-UHFFFAOYSA-N
MW434.08 g/mol
LogP0.78
Rot. Bonds1

About lithium;alumane;4-bromo-3-methylbenzonitrile;(4-bromo-3-methylphenyl)methanamine;hydride

lithium;alumane;4-bromo-3-methylbenzonitrile;(4-bromo-3-methylphenyl)methanamine;hydride (PubChem CID 158510263) has the molecular formula C16H20AlBr2LiN2 and a molecular weight of 434.08 g/mol. Its IUPAC name is lithium;alumane;4-bromo-3-methylbenzonitrile;(4-bromo-3-methylphenyl)methanamine;hydride.

Molecular Properties

Compound Namelithium;alumane;4-bromo-3-methylbenzonitrile;(4-bromo-3-methylphenyl)methanamine;hydride
PubChem CID158510263
Molecular FormulaC16H20AlBr2LiN2
Molecular Weight434.08 g/mol
Exact Mass432.00
IUPAC Namelithium;alumane;4-bromo-3-methylbenzonitrile;(4-bromo-3-methylphenyl)methanamine;hydride
SMILESCc1cc(C#N)ccc1Br.Cc1cc(CN)ccc1Br.[AlH3].[H-].[Li+]
InChIInChI=1S/C8H10BrN.C8H6BrN.Al.Li.4H/c2*1-6-4-7(5-10)2-3-8(6)9;;;;;;/h2-4H,5,10H2,1H3;2-4H,1H3;;;;;;/q;;;+1;;;;-1
InChIKeyIDJVISBBTREMOX-UHFFFAOYSA-N
XLogP0.78
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.08
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-methylbenzonitrile
CID 7010316
4-(aminomethyl)-3-bromobenzonitrile
CID 82673286
3-(4-bromo-3-methylphenyl)prop-2-ynenitrile
CID 116791128
4-(aminomethyl)-2-methylaniline
CID 18727732
4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile
CID 102286290
4-(4-bromothiophen-3-yl)-3-methylbenzonitrile
CID 67254694
1-bromo-4-(2-bromoethyl)-2-methylbenzene
CID 66480318
4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile
CID 167103476
4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665972
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-cyanobenzamide
CID 52648387
5-[5-(aminomethyl)-2-methylphenyl]pyridine-3-carbonitrile
CID 105409204
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;4-bromo-3-methylbenzonitrile;(4-bromo-3-methylphenyl)methanamine;hydride?
The IUPAC name of lithium;alumane;4-bromo-3-methylbenzonitrile;(4-bromo-3-methylphenyl)methanamine;hydride (CID 158510263) is lithium;alumane;4-bromo-3-methylbenzonitrile;(4-bromo-3-methylphenyl)methanamine;hydride.
What is the SMILES notation for lithium;alumane;4-bromo-3-methylbenzonitrile;(4-bromo-3-methylphenyl)methanamine;hydride?
The canonical SMILES for lithium;alumane;4-bromo-3-methylbenzonitrile;(4-bromo-3-methylphenyl)methanamine;hydride is Cc1cc(C#N)ccc1Br.Cc1cc(CN)ccc1Br.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;4-bromo-3-methylbenzonitrile;(4-bromo-3-methylphenyl)methanamine;hydride?
The InChIKey is IDJVISBBTREMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN.C8H6BrN.Al.Li.4H/c2*1-6-4-7(5-10)2-3-8(6)9;;;;;;/h2-4H,5,10H2,1H3;2-4H,1H3;;;;;;/q;;;+1;;;;-1.
What are the key properties of lithium;alumane;4-bromo-3-methylbenzonitrile;(4-bromo-3-methylphenyl)methanamine;hydride?
lithium;alumane;4-bromo-3-methylbenzonitrile;(4-bromo-3-methylphenyl)methanamine;hydride has a molecular weight of 434.08 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;4-bromo-3-methylbenzonitrile;(4-bromo-3-methylphenyl)methanamine;hydride is sourced from PubChem (CID 158510263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).