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

C14H15N3O — CID 104711530

IUPAC4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
SMILESCc1ccc(CN(C)c2cc(C#N)ccc2N)o1
InChIInChI=1S/C14H15N3O/c1-10-3-5-12(18-10)9-17(2)14-7-11(8-15)4-6-13(14)16/h3-7H,9,16H2,1-2H3
InChIKeyWWEWMEHPHQCFFL-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.68
Rot. Bonds3

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

4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile (PubChem CID 104711530) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
PubChem CID104711530
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
SMILESCc1ccc(CN(C)c2cc(C#N)ccc2N)o1
InChIInChI=1S/C14H15N3O/c1-10-3-5-12(18-10)9-17(2)14-7-11(8-15)4-6-13(14)16/h3-7H,9,16H2,1-2H3
InChIKeyWWEWMEHPHQCFFL-UHFFFAOYSA-N
XLogP2.68
TPSA66.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.68
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-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile
CID 115127340
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
4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile
CID 115127299
4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzamide
CID 63355837
4-amino-3-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzonitrile
CID 104712146
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488
4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile
CID 115127301
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
4-[furan-2-ylmethyl(methyl)amino]-3-methylbenzonitrile
CID 54934467
4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
CID 104712165
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile?
The IUPAC name of 4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile (CID 104711530) is 4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile?
The canonical SMILES for 4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile is Cc1ccc(CN(C)c2cc(C#N)ccc2N)o1.
What is the InChIKey of 4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile?
The InChIKey is WWEWMEHPHQCFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-10-3-5-12(18-10)9-17(2)14-7-11(8-15)4-6-13(14)16/h3-7H,9,16H2,1-2H3.
What are the key properties of 4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile?
4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile has a molecular weight of 241.29 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 104711530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).