4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile

C15H17N3O — CID 115127340

IUPAC4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile
SMILESCc1ccc(CCN(C)c2cc(C#N)ccc2N)o1
InChIInChI=1S/C15H17N3O/c1-11-3-5-13(19-11)7-8-18(2)15-9-12(10-16)4-6-14(15)17/h3-6,9H,7-8,17H2,1-2H3
InChIKeyKZYLCQZYMIVFGT-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.72
Rot. Bonds4

About 4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile

4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile (PubChem CID 115127340) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile
PubChem CID115127340
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile
SMILESCc1ccc(CCN(C)c2cc(C#N)ccc2N)o1
InChIInChI=1S/C15H17N3O/c1-11-3-5-13(19-11)7-8-18(2)15-9-12(10-16)4-6-14(15)17/h3-6,9H,7-8,17H2,1-2H3
InChIKeyKZYLCQZYMIVFGT-UHFFFAOYSA-N
XLogP2.72
TPSA66.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.72
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

4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
CID 104711530
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
CID 104712165
4-amino-3-[2-cyclopentylethyl(methyl)amino]benzonitrile
CID 115127341
4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile
CID 115127299
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322
3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile
CID 115127506
4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile
CID 104711992
4-bromo-2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]benzene-1,2-diamine
CID 65343166
3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
CID 62982958
3-amino-4-[methyl(propyl)amino]benzonitrile
CID 43518165

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile?
The IUPAC name of 4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile (CID 115127340) is 4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile is Cc1ccc(CCN(C)c2cc(C#N)ccc2N)o1.
What is the InChIKey of 4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile?
The InChIKey is KZYLCQZYMIVFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-11-3-5-13(19-11)7-8-18(2)15-9-12(10-16)4-6-14(15)17/h3-6,9H,7-8,17H2,1-2H3.
What are the key properties of 4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile?
4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile has a molecular weight of 255.32 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 115127340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).