2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile

C15H22N2O — CID 106787238

IUPAC2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile
SMILESCCC(NCc1ccc(C#N)c(OC)c1)C(C)C
InChIInChI=1S/C15H22N2O/c1-5-14(11(2)3)17-10-12-6-7-13(9-16)15(8-12)18-4/h6-8,11,14,17H,5,10H2,1-4H3
InChIKeyAAWLAFDNCXGNSM-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.09
Rot. Bonds6

About 2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile

2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile (PubChem CID 106787238) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile
PubChem CID106787238
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile
SMILESCCC(NCc1ccc(C#N)c(OC)c1)C(C)C
InChIInChI=1S/C15H22N2O/c1-5-14(11(2)3)17-10-12-6-7-13(9-16)15(8-12)18-4/h6-8,11,14,17H,5,10H2,1-4H3
InChIKeyAAWLAFDNCXGNSM-UHFFFAOYSA-N
XLogP3.09
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile
CID 106787372
(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
CID 106792601
2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 107880125
2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylpropanamide
CID 106787249
4-[(1-cyclopentylethylamino)methyl]-2-methoxybenzonitrile
CID 106787528
2-methoxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 106787223
4-(butan-2-yloxymethyl)-2-methoxybenzonitrile
CID 106788590
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile
CID 106787283
2-methoxy-4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 106787755
2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 106787757
2-methoxy-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 106787758

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile (CID 106787238) is 2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile is CCC(NCc1ccc(C#N)c(OC)c1)C(C)C.
What is the InChIKey of 2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile?
The InChIKey is AAWLAFDNCXGNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-5-14(11(2)3)17-10-12-6-7-13(9-16)15(8-12)18-4/h6-8,11,14,17H,5,10H2,1-4H3.
What are the key properties of 2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile?
2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile has a molecular weight of 246.35 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile is sourced from PubChem (CID 106787238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).