3-(3-amino-5-methoxy-N-methylanilino)propanenitrile

C11H15N3O — CID 80726034

IUPAC3-(3-amino-5-methoxy-N-methylanilino)propanenitrile
SMILESCOc1cc(N)cc(N(C)CCC#N)c1
InChIInChI=1S/C11H15N3O/c1-14(5-3-4-12)10-6-9(13)7-11(8-10)15-2/h6-8H,3,5,13H2,1-2H3
InChIKeyFHLWWFCMRLKWCC-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.63
Rot. Bonds4

About 3-(3-amino-5-methoxy-N-methylanilino)propanenitrile

3-(3-amino-5-methoxy-N-methylanilino)propanenitrile (PubChem CID 80726034) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-(3-amino-5-methoxy-N-methylanilino)propanenitrile.

Molecular Properties

Compound Name3-(3-amino-5-methoxy-N-methylanilino)propanenitrile
PubChem CID80726034
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name3-(3-amino-5-methoxy-N-methylanilino)propanenitrile
SMILESCOc1cc(N)cc(N(C)CCC#N)c1
InChIInChI=1S/C11H15N3O/c1-14(5-3-4-12)10-6-9(13)7-11(8-10)15-2/h6-8H,3,5,13H2,1-2H3
InChIKeyFHLWWFCMRLKWCC-UHFFFAOYSA-N
XLogP1.63
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.63
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-amino-N-methyl-5-nitroanilino)propanenitrile
CID 80754307
5-methoxy-3-N-methyl-3-N-(2-pyridin-4-ylethyl)benzene-1,3-diamine
CID 80730242
3-N-benzyl-5-methoxy-3-N-methylbenzene-1,3-diamine
CID 80726366
3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile
CID 80734657
5-methoxy-3-N-methyl-3-N-(2-pyridin-2-ylethyl)benzene-1,3-diamine
CID 80725603
5-methoxy-3-N-methyl-3-N-(pyridin-4-ylmethyl)benzene-1,3-diamine
CID 80730531
3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile
CID 80738390
3-N-(2-methoxyethyl)-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine
CID 80731070
3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile
CID 115230729
3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile
CID 4243106
3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile
CID 115230759
3-[methyl-[(2,4,6-trimethoxyphenyl)methyl]amino]propanenitrile
CID 115231000

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-methoxy-N-methylanilino)propanenitrile?
The IUPAC name of 3-(3-amino-5-methoxy-N-methylanilino)propanenitrile (CID 80726034) is 3-(3-amino-5-methoxy-N-methylanilino)propanenitrile.
What is the SMILES notation for 3-(3-amino-5-methoxy-N-methylanilino)propanenitrile?
The canonical SMILES for 3-(3-amino-5-methoxy-N-methylanilino)propanenitrile is COc1cc(N)cc(N(C)CCC#N)c1.
What is the InChIKey of 3-(3-amino-5-methoxy-N-methylanilino)propanenitrile?
The InChIKey is FHLWWFCMRLKWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-14(5-3-4-12)10-6-9(13)7-11(8-10)15-2/h6-8H,3,5,13H2,1-2H3.
What are the key properties of 3-(3-amino-5-methoxy-N-methylanilino)propanenitrile?
3-(3-amino-5-methoxy-N-methylanilino)propanenitrile has a molecular weight of 205.26 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-methoxy-N-methylanilino)propanenitrile is sourced from PubChem (CID 80726034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).