4-[(3-methoxybutan-2-ylamino)methyl]benzonitrile

C13H18N2O — CID 115709857

IUPAC4-[(3-methoxybutan-2-ylamino)methyl]benzonitrile
SMILESCOC(C)C(C)NCc1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O/c1-10(11(2)16-3)15-9-13-6-4-12(8-14)5-7-13/h4-7,10-11,15H,9H2,1-3H3
InChIKeyBETUWSOCHDYRDD-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.07
Rot. Bonds5

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

4-[(3-methoxybutan-2-ylamino)methyl]benzonitrile (PubChem CID 115709857) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[(3-methoxybutan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-methoxybutan-2-ylamino)methyl]benzonitrile
PubChem CID115709857
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-[(3-methoxybutan-2-ylamino)methyl]benzonitrile
SMILESCOC(C)C(C)NCc1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O/c1-10(11(2)16-3)15-9-13-6-4-12(8-14)5-7-13/h4-7,10-11,15H,9H2,1-3H3
InChIKeyBETUWSOCHDYRDD-UHFFFAOYSA-N
XLogP2.07
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate
CID 79391314
4-[(3-methoxybutan-2-ylamino)methyl]-N,N-dimethylaniline
CID 113259919
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile
CID 79254098
4-[(pent-4-yn-2-ylamino)methyl]benzonitrile
CID 115660257
4-[[[(2R)-4-hydroxybutan-2-yl]amino]methyl]benzonitrile
CID 103854827
(2R)-2-[(4-cyanophenyl)methylamino]-N-methylpropanamide
CID 93355745
4-[1-[[4-(hydroxymethyl)phenyl]methylamino]ethyl]benzonitrile
CID 110009797
2-[(4-cyanophenyl)methylamino]-N-methylpropanamide
CID 60918903
4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 28652871
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
N-[(3-fluorophenyl)methyl]-3-methoxybutan-2-amine
CID 115708475
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxybutan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 4-[(3-methoxybutan-2-ylamino)methyl]benzonitrile (CID 115709857) is 4-[(3-methoxybutan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-methoxybutan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 4-[(3-methoxybutan-2-ylamino)methyl]benzonitrile is COC(C)C(C)NCc1ccc(C#N)cc1.
What is the InChIKey of 4-[(3-methoxybutan-2-ylamino)methyl]benzonitrile?
The InChIKey is BETUWSOCHDYRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10(11(2)16-3)15-9-13-6-4-12(8-14)5-7-13/h4-7,10-11,15H,9H2,1-3H3.
What are the key properties of 4-[(3-methoxybutan-2-ylamino)methyl]benzonitrile?
4-[(3-methoxybutan-2-ylamino)methyl]benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxybutan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 115709857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).