3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile

C13H19N3O — CID 55232164

IUPAC3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile
SMILESCCOc1cc(N(C)C(C)CC#N)ccc1N
InChIInChI=1S/C13H19N3O/c1-4-17-13-9-11(5-6-12(13)15)16(3)10(2)7-8-14/h5-6,9-10H,4,7,15H2,1-3H3
InChIKeyYZWPCXFYHFLLSI-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.41
Rot. Bonds5

About 3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile

3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile (PubChem CID 55232164) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile.

Molecular Properties

Compound Name3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile
PubChem CID55232164
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile
SMILESCCOc1cc(N(C)C(C)CC#N)ccc1N
InChIInChI=1S/C13H19N3O/c1-4-17-13-9-11(5-6-12(13)15)16(3)10(2)7-8-14/h5-6,9-10H,4,7,15H2,1-3H3
InChIKeyYZWPCXFYHFLLSI-UHFFFAOYSA-N
XLogP2.41
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile
CID 63672083
4-N-(3,3-dimethylbutan-2-yl)-2-ethoxy-4-N-methylbenzene-1,4-diamine
CID 63677519
4-N-cyclopentyl-2-ethoxy-4-N-methylbenzene-1,4-diamine
CID 63669956
4-N-[1-(2-chlorophenyl)ethyl]-2-ethoxy-4-N-methylbenzene-1,4-diamine
CID 63677772
2-ethoxy-4-N-methyl-4-N-(1-thiophen-2-ylethyl)benzene-1,4-diamine
CID 63675312
2-ethoxy-4-N,4-N-bis(2-methylpropyl)benzene-1,4-diamine
CID 63670487
4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-2-propoxybenzene-1,4-diamine
CID 112657152
3-[4-(1-aminoethyl)-N-methylanilino]butanenitrile
CID 63223161
3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile
CID 63369284
3-(4-amino-2,6-difluoro-N-methylanilino)butanenitrile
CID 63225579
3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile
CID 63675919
2-ethoxy-4-N-(2-methoxyethyl)-4-N-methylbenzene-1,4-diamine
CID 63671709

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile?
The IUPAC name of 3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile (CID 55232164) is 3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile.
What is the SMILES notation for 3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile?
The canonical SMILES for 3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile is CCOc1cc(N(C)C(C)CC#N)ccc1N.
What is the InChIKey of 3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile?
The InChIKey is YZWPCXFYHFLLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-4-17-13-9-11(5-6-12(13)15)16(3)10(2)7-8-14/h5-6,9-10H,4,7,15H2,1-3H3.
What are the key properties of 3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile?
3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile has a molecular weight of 233.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile is sourced from PubChem (CID 55232164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).