3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile

C14H21N3O — CID 113389009

IUPAC3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile
SMILESCOc1cccc(N(C)C(C)CC#N)c1C(C)N
InChIInChI=1S/C14H21N3O/c1-10(8-9-15)17(3)12-6-5-7-13(18-4)14(12)11(2)16/h5-7,10-11H,8,16H2,1-4H3
InChIKeyUTBHEDMWPUKMRV-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.45
Rot. Bonds5

About 3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile

3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile (PubChem CID 113389009) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile.

Molecular Properties

Compound Name3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile
PubChem CID113389009
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile
SMILESCOc1cccc(N(C)C(C)CC#N)c1C(C)N
InChIInChI=1S/C14H21N3O/c1-10(8-9-15)17(3)12-6-5-7-13(18-4)14(12)11(2)16/h5-7,10-11H,8,16H2,1-4H3
InChIKeyUTBHEDMWPUKMRV-UHFFFAOYSA-N
XLogP2.45
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-1-aminoethyl]-3-methoxy-N-methyl-N-pentan-2-ylaniline
CID 113388975
2-[2-[(1R)-1-aminoethyl]-3-methoxy-N-methylanilino]propan-1-ol
CID 104552391
3-[2-[(1R)-1-aminoethyl]-3-methoxy-N-methylanilino]propan-1-ol
CID 114230283
2-[(1S)-1-aminoethyl]-3-methoxy-N-methyl-N-(2-methylsulfanylethyl)aniline
CID 113389035
2-[2-(1-aminoethyl)-N-ethyl-3-methoxyanilino]ethanol
CID 113388978
3-(2-bromo-N-methylanilino)butanenitrile
CID 82119794
2-[(1S)-1-aminoethyl]-3-methoxy-N,N-bis(prop-2-enyl)aniline
CID 113388926
3-(3-chloro-N,2-dimethylanilino)butanenitrile
CID 82114706
3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile
CID 63369266
5-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]pentan-1-ol
CID 107200460
3-(N-ethyl-3-methoxy-2-propan-2-ylanilino)oxypropanenitrile
CID 141471607
3-[2-(chloromethyl)-N-methylanilino]butanenitrile
CID 63223475

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile?
The IUPAC name of 3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile (CID 113389009) is 3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile.
What is the SMILES notation for 3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile?
The canonical SMILES for 3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile is COc1cccc(N(C)C(C)CC#N)c1C(C)N.
What is the InChIKey of 3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile?
The InChIKey is UTBHEDMWPUKMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10(8-9-15)17(3)12-6-5-7-13(18-4)14(12)11(2)16/h5-7,10-11H,8,16H2,1-4H3.
What are the key properties of 3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile?
3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile has a molecular weight of 247.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile is sourced from PubChem (CID 113389009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).