2-amino-6-[4-[5-butylnonan-5-yl(methyl)silyl]oxybutoxy]benzonitrile

C25H44N2O2Si — CID 150024965

IUPAC2-amino-6-[4-[5-butylnonan-5-yl(methyl)silyl]oxybutoxy]benzonitrile
SMILESCCCCC(CCCC)(CCCC)[SiH](C)OCCCCOc1cccc(N)c1C#N
InChIInChI=1S/C25H44N2O2Si/c1-5-8-16-25(17-9-6-2,18-10-7-3)30(4)29-20-12-11-19-28-24-15-13-14-23(27)22(24)21-26/h13-15,30H,5-12,16-20,27H2,1-4H3
InChIKeyDGAUHMZHVKTQSW-UHFFFAOYSA-N
MW432.73 g/mol
LogP6.98
Rot. Bonds17

About 2-amino-6-[4-[5-butylnonan-5-yl(methyl)silyl]oxybutoxy]benzonitrile

2-amino-6-[4-[5-butylnonan-5-yl(methyl)silyl]oxybutoxy]benzonitrile (PubChem CID 150024965) has the molecular formula C25H44N2O2Si and a molecular weight of 432.73 g/mol. Its IUPAC name is 2-amino-6-[4-[5-butylnonan-5-yl(methyl)silyl]oxybutoxy]benzonitrile.

Molecular Properties

Compound Name2-amino-6-[4-[5-butylnonan-5-yl(methyl)silyl]oxybutoxy]benzonitrile
PubChem CID150024965
Molecular FormulaC25H44N2O2Si
Molecular Weight432.73 g/mol
Exact Mass432.32
IUPAC Name2-amino-6-[4-[5-butylnonan-5-yl(methyl)silyl]oxybutoxy]benzonitrile
SMILESCCCCC(CCCC)(CCCC)[SiH](C)OCCCCOc1cccc(N)c1C#N
InChIInChI=1S/C25H44N2O2Si/c1-5-8-16-25(17-9-6-2,18-10-7-3)30(4)29-20-12-11-19-28-24-15-13-14-23(27)22(24)21-26/h13-15,30H,5-12,16-20,27H2,1-4H3
InChIKeyDGAUHMZHVKTQSW-UHFFFAOYSA-N
XLogP6.98
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.73
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-[2-(2-ethoxyethoxy)ethoxy]benzonitrile
CID 67399827
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CID 63513082
2-amino-6-[(2R)-2-aminobutoxy]benzonitrile
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2-amino-6-[(2R)-2-aminopropoxy]benzonitrile
CID 66746385
2-amino-3-pentoxybenzonitrile
CID 104717212
2,6-diethoxybenzonitrile
CID 3018118
2-decoxy-6-phenylbenzonitrile
CID 70475656
2-butoxy-6-phenylmethoxybenzonitrile
CID 90930969
3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propylpropanamide
CID 46833662
2-hexoxy-6-nitrobenzonitrile
CID 125468963
[1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate
CID 66746064

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[4-[5-butylnonan-5-yl(methyl)silyl]oxybutoxy]benzonitrile?
The IUPAC name of 2-amino-6-[4-[5-butylnonan-5-yl(methyl)silyl]oxybutoxy]benzonitrile (CID 150024965) is 2-amino-6-[4-[5-butylnonan-5-yl(methyl)silyl]oxybutoxy]benzonitrile.
What is the SMILES notation for 2-amino-6-[4-[5-butylnonan-5-yl(methyl)silyl]oxybutoxy]benzonitrile?
The canonical SMILES for 2-amino-6-[4-[5-butylnonan-5-yl(methyl)silyl]oxybutoxy]benzonitrile is CCCCC(CCCC)(CCCC)[SiH](C)OCCCCOc1cccc(N)c1C#N.
What is the InChIKey of 2-amino-6-[4-[5-butylnonan-5-yl(methyl)silyl]oxybutoxy]benzonitrile?
The InChIKey is DGAUHMZHVKTQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O2Si/c1-5-8-16-25(17-9-6-2,18-10-7-3)30(4)29-20-12-11-19-28-24-15-13-14-23(27)22(24)21-26/h13-15,30H,5-12,16-20,27H2,1-4H3.
What are the key properties of 2-amino-6-[4-[5-butylnonan-5-yl(methyl)silyl]oxybutoxy]benzonitrile?
2-amino-6-[4-[5-butylnonan-5-yl(methyl)silyl]oxybutoxy]benzonitrile has a molecular weight of 432.73 g/mol, XLogP of 6.98, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[4-[5-butylnonan-5-yl(methyl)silyl]oxybutoxy]benzonitrile is sourced from PubChem (CID 150024965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).