4-[(2R)-2-(methylamino)-4-[(1-methylpiperidin-4-yl)methylamino]butyl]benzonitrile

C19H30N4 — CID 146342316

IUPAC4-[(2R)-2-(methylamino)-4-[(1-methylpiperidin-4-yl)methylamino]butyl]benzonitrile
SMILESCN[C@@H](CCNCC1CCN(C)CC1)Cc1ccc(C#N)cc1
InChIInChI=1S/C19H30N4/c1-21-19(13-16-3-5-17(14-20)6-4-16)7-10-22-15-18-8-11-23(2)12-9-18/h3-6,18-19,21-22H,7-13,15H2,1-2H3/t19-/m0/s1
InChIKeyUIEZXSGKYHRXTK-IBGZPJMESA-N
MW314.48 g/mol
LogP2.01
Rot. Bonds8

About 4-[(2R)-2-(methylamino)-4-[(1-methylpiperidin-4-yl)methylamino]butyl]benzonitrile

4-[(2R)-2-(methylamino)-4-[(1-methylpiperidin-4-yl)methylamino]butyl]benzonitrile (PubChem CID 146342316) has the molecular formula C19H30N4 and a molecular weight of 314.48 g/mol. Its IUPAC name is 4-[(2R)-2-(methylamino)-4-[(1-methylpiperidin-4-yl)methylamino]butyl]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-2-(methylamino)-4-[(1-methylpiperidin-4-yl)methylamino]butyl]benzonitrile
PubChem CID146342316
Molecular FormulaC19H30N4
Molecular Weight314.48 g/mol
Exact Mass314.25
IUPAC Name4-[(2R)-2-(methylamino)-4-[(1-methylpiperidin-4-yl)methylamino]butyl]benzonitrile
SMILESCN[C@@H](CCNCC1CCN(C)CC1)Cc1ccc(C#N)cc1
InChIInChI=1S/C19H30N4/c1-21-19(13-16-3-5-17(14-20)6-4-16)7-10-22-15-18-8-11-23(2)12-9-18/h3-6,18-19,21-22H,7-13,15H2,1-2H3/t19-/m0/s1
InChIKeyUIEZXSGKYHRXTK-IBGZPJMESA-N
XLogP2.01
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid
CID 139301249
4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile
CID 60909247
1-(1-methylpiperidin-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]methanamine
CID 62657369
4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile
CID 60855431
4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile
CID 18642332
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 62095155
4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile
CID 65070687
4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile
CID 55170195
N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 115876249
4-[3-[[(2R)-4-methylmorpholin-2-yl]methylamino]propoxy]benzonitrile
CID 95979245
4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile
CID 63274146
4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 63263871

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(methylamino)-4-[(1-methylpiperidin-4-yl)methylamino]butyl]benzonitrile?
The IUPAC name of 4-[(2R)-2-(methylamino)-4-[(1-methylpiperidin-4-yl)methylamino]butyl]benzonitrile (CID 146342316) is 4-[(2R)-2-(methylamino)-4-[(1-methylpiperidin-4-yl)methylamino]butyl]benzonitrile.
What is the SMILES notation for 4-[(2R)-2-(methylamino)-4-[(1-methylpiperidin-4-yl)methylamino]butyl]benzonitrile?
The canonical SMILES for 4-[(2R)-2-(methylamino)-4-[(1-methylpiperidin-4-yl)methylamino]butyl]benzonitrile is CN[C@@H](CCNCC1CCN(C)CC1)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2R)-2-(methylamino)-4-[(1-methylpiperidin-4-yl)methylamino]butyl]benzonitrile?
The InChIKey is UIEZXSGKYHRXTK-IBGZPJMESA-N. The full InChI is InChI=1S/C19H30N4/c1-21-19(13-16-3-5-17(14-20)6-4-16)7-10-22-15-18-8-11-23(2)12-9-18/h3-6,18-19,21-22H,7-13,15H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-[(2R)-2-(methylamino)-4-[(1-methylpiperidin-4-yl)methylamino]butyl]benzonitrile?
4-[(2R)-2-(methylamino)-4-[(1-methylpiperidin-4-yl)methylamino]butyl]benzonitrile has a molecular weight of 314.48 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(methylamino)-4-[(1-methylpiperidin-4-yl)methylamino]butyl]benzonitrile is sourced from PubChem (CID 146342316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).