4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile

C16H24N2O — CID 83143462

IUPAC4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
SMILESCOc1ccc(C#N)cc1CNCC(C)C(C)(C)C
InChIInChI=1S/C16H24N2O/c1-12(16(2,3)4)10-18-11-14-8-13(9-17)6-7-15(14)19-5/h6-8,12,18H,10-11H2,1-5H3
InChIKeyKIXSZFUKIZVEHT-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.34
Rot. Bonds5

About 4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile

4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile (PubChem CID 83143462) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
PubChem CID83143462
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
SMILESCOc1ccc(C#N)cc1CNCC(C)C(C)(C)C
InChIInChI=1S/C16H24N2O/c1-12(16(2,3)4)10-18-11-14-8-13(9-17)6-7-15(14)19-5/h6-8,12,18H,10-11H2,1-5H3
InChIKeyKIXSZFUKIZVEHT-UHFFFAOYSA-N
XLogP3.34
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 113428864
3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile
CID 82937751
4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile
CID 106045654
3-[(5-cyano-2-methoxyphenyl)methylamino]-2,2-dimethylpropanamide
CID 106276677
4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile
CID 116643677
4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile
CID 114699786
4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 107904704
2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254449
4-methoxy-3-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzonitrile
CID 114955600
3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile
CID 106133266
4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile
CID 106397885
2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254453

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile (CID 83143462) is 4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile is COc1ccc(C#N)cc1CNCC(C)C(C)(C)C.
What is the InChIKey of 4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile?
The InChIKey is KIXSZFUKIZVEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-12(16(2,3)4)10-18-11-14-8-13(9-17)6-7-15(14)19-5/h6-8,12,18H,10-11H2,1-5H3.
What are the key properties of 4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile?
4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile has a molecular weight of 260.38 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile is sourced from PubChem (CID 83143462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).