3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile

C13H18N2O2 — CID 104848089

IUPAC3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile
SMILESCCC(COC)Nc1ccc(C#N)cc1OC
InChIInChI=1S/C13H18N2O2/c1-4-11(9-16-2)15-12-6-5-10(8-14)7-13(12)17-3/h5-7,11,15H,4,9H2,1-3H3
InChIKeyYGYSNZLGGZPCOE-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.40
Rot. Bonds6

About 3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile

3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile (PubChem CID 104848089) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile
PubChem CID104848089
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile
SMILESCCC(COC)Nc1ccc(C#N)cc1OC
InChIInChI=1S/C13H18N2O2/c1-4-11(9-16-2)15-12-6-5-10(8-14)7-13(12)17-3/h5-7,11,15H,4,9H2,1-3H3
InChIKeyYGYSNZLGGZPCOE-UHFFFAOYSA-N
XLogP2.40
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-cyanoethylamino)-3-methoxybenzonitrile
CID 104848721
3-methoxy-4-(3-methylbutan-2-ylamino)benzonitrile
CID 104848054
3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid
CID 104849703
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
4-hydrazinyl-3-methoxybenzonitrile;hydrochloride
CID 53404327
3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile
CID 106158221
4-(4-cyano-2-methoxyanilino)pentanoic acid
CID 104848343
2-(4-cyano-2-methoxyanilino)-N-pentan-2-ylpropanamide
CID 104848632
N-butyl-2-(4-cyano-2-methoxyanilino)propanamide
CID 104848711
4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile
CID 104848700
4-(3-ethoxypropylamino)-3-methoxybenzonitrile
CID 104848581

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile?
The IUPAC name of 3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile (CID 104848089) is 3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile?
The canonical SMILES for 3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile is CCC(COC)Nc1ccc(C#N)cc1OC.
What is the InChIKey of 3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile?
The InChIKey is YGYSNZLGGZPCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-4-11(9-16-2)15-12-6-5-10(8-14)7-13(12)17-3/h5-7,11,15H,4,9H2,1-3H3.
What are the key properties of 3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile?
3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile has a molecular weight of 234.30 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile is sourced from PubChem (CID 104848089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).