4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile

C13H15N3O — CID 107788180

IUPAC4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile
SMILESCCC(COC)Nc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H15N3O/c1-3-12(9-17-2)16-13-5-4-10(7-14)11(6-13)8-15/h4-6,12,16H,3,9H2,1-2H3
InChIKeyUXAIDAPNAKCNSR-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.27
Rot. Bonds5

About 4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile

4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile (PubChem CID 107788180) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile
PubChem CID107788180
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile
SMILESCCC(COC)Nc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H15N3O/c1-3-12(9-17-2)16-13-5-4-10(7-14)11(6-13)8-15/h4-6,12,16H,3,9H2,1-2H3
InChIKeyUXAIDAPNAKCNSR-UHFFFAOYSA-N
XLogP2.27
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile
CID 81279557
5-(1-methoxybutan-2-ylamino)pyridine-2-carbonitrile
CID 115487722
2-(3,4-dicyanoanilino)-N-pentan-3-ylpropanamide
CID 107789169
2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129
2-methoxy-4-N-(1-methoxybutan-2-yl)benzene-1,4-diamine
CID 23316326
4-bromo-3-chloro-N-(1-methoxybutan-2-yl)aniline
CID 107619352
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
2-(3,4-dicyanoanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 107789246
3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline
CID 106493264
3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile
CID 104848089
4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile
CID 107789333
4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile
CID 107789366

Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile (CID 107788180) is 4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile is CCC(COC)Nc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile?
The InChIKey is UXAIDAPNAKCNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-3-12(9-17-2)16-13-5-4-10(7-14)11(6-13)8-15/h4-6,12,16H,3,9H2,1-2H3.
What are the key properties of 4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile?
4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile has a molecular weight of 229.28 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107788180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).