4-amino-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile

C15H22N4 — CID 115127345

IUPAC4-amino-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile
SMILESCN1CCC(CCN(C)c2cc(C#N)ccc2N)C1
InChIInChI=1S/C15H22N4/c1-18-7-5-12(11-18)6-8-19(2)15-9-13(10-16)3-4-14(15)17/h3-4,9,12H,5-8,11,17H2,1-2H3
InChIKeyTYERNCFBHHXZCD-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.92
Rot. Bonds4

About 4-amino-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile

4-amino-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile (PubChem CID 115127345) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-amino-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile
PubChem CID115127345
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name4-amino-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile
SMILESCN1CCC(CCN(C)c2cc(C#N)ccc2N)C1
InChIInChI=1S/C15H22N4/c1-18-7-5-12(11-18)6-8-19(2)15-9-13(10-16)3-4-14(15)17/h3-4,9,12H,5-8,11,17H2,1-2H3
InChIKeyTYERNCFBHHXZCD-UHFFFAOYSA-N
XLogP1.92
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.92
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-[2-cyclopentylethyl(methyl)amino]benzonitrile
CID 115127341
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 64899797
4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
CID 104712165
4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile
CID 115127340
2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]pyridine-4-carbonitrile
CID 63274025
2-fluoro-4-N-methyl-4-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,4-diamine
CID 115124012
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322
3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile
CID 82798004
4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-3,4-diamine
CID 63275542
4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile
CID 115127301

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile?
The IUPAC name of 4-amino-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile (CID 115127345) is 4-amino-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 4-amino-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile is CN1CCC(CCN(C)c2cc(C#N)ccc2N)C1.
What is the InChIKey of 4-amino-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile?
The InChIKey is TYERNCFBHHXZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-18-7-5-12(11-18)6-8-19(2)15-9-13(10-16)3-4-14(15)17/h3-4,9,12H,5-8,11,17H2,1-2H3.
What are the key properties of 4-amino-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile?
4-amino-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 1.92, 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-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 115127345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).