4-[[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]benzonitrile

C21H26N4 — CID 95582639

IUPAC4-[[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]benzonitrile
SMILESC[C@@H](NCc1ccc(C#N)cc1)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H26N4/c1-17(23-16-19-5-3-18(15-22)4-6-19)20-7-9-21(10-8-20)25-13-11-24(2)12-14-25/h3-10,17,23H,11-14,16H2,1-2H3/t17-/m1/s1
InChIKeyIDCQMBWWRYJUOP-QGZVFWFLSA-N
MW334.47 g/mol
LogP3.16
Rot. Bonds5

About 4-[[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]benzonitrile

4-[[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]benzonitrile (PubChem CID 95582639) has the molecular formula C21H26N4 and a molecular weight of 334.47 g/mol. Its IUPAC name is 4-[[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]benzonitrile
PubChem CID95582639
Molecular FormulaC21H26N4
Molecular Weight334.47 g/mol
Exact Mass334.22
IUPAC Name4-[[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]benzonitrile
SMILESC[C@@H](NCc1ccc(C#N)cc1)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H26N4/c1-17(23-16-19-5-3-18(15-22)4-6-19)20-7-9-21(10-8-20)25-13-11-24(2)12-14-25/h3-10,17,23H,11-14,16H2,1-2H3/t17-/m1/s1
InChIKeyIDCQMBWWRYJUOP-QGZVFWFLSA-N
XLogP3.16
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile
CID 95586172
4-[[1-(4-morpholin-4-ylphenyl)ethylamino]methyl]benzonitrile;hydrochloride
CID 48634323
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43280408
4-[1-[[4-(hydroxymethyl)phenyl]methylamino]ethyl]benzonitrile
CID 110009797
4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile
CID 119114921
4-[1-[(4-methylpiperazin-1-yl)amino]ethyl]benzonitrile
CID 83009779
4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
CID 43433850
4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile
CID 94193713
4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile
CID 62758592
[4-(4-methylpiperazin-1-yl)phenyl]methylhydrazine
CID 126609483
4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81364333

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]benzonitrile (CID 95582639) is 4-[[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]benzonitrile is C[C@@H](NCc1ccc(C#N)cc1)c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 4-[[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]benzonitrile?
The InChIKey is IDCQMBWWRYJUOP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N4/c1-17(23-16-19-5-3-18(15-22)4-6-19)20-7-9-21(10-8-20)25-13-11-24(2)12-14-25/h3-10,17,23H,11-14,16H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-[[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]benzonitrile?
4-[[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]benzonitrile has a molecular weight of 334.47 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 95582639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).