2-[(4-methylanilino)methyl]-4-piperazin-1-ylbenzonitrile

C19H22N4 — CID 135144417

IUPAC2-[(4-methylanilino)methyl]-4-piperazin-1-ylbenzonitrile
SMILESCc1ccc(NCc2cc(N3CCNCC3)ccc2C#N)cc1
InChIInChI=1S/C19H22N4/c1-15-2-5-18(6-3-15)22-14-17-12-19(7-4-16(17)13-20)23-10-8-21-9-11-23/h2-7,12,21-22H,8-11,14H2,1H3
InChIKeyWGJLJQSWGLDUHJ-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.89
Rot. Bonds4

About 2-[(4-methylanilino)methyl]-4-piperazin-1-ylbenzonitrile

2-[(4-methylanilino)methyl]-4-piperazin-1-ylbenzonitrile (PubChem CID 135144417) has the molecular formula C19H22N4 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[(4-methylanilino)methyl]-4-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name2-[(4-methylanilino)methyl]-4-piperazin-1-ylbenzonitrile
PubChem CID135144417
Molecular FormulaC19H22N4
Molecular Weight306.41 g/mol
Exact Mass306.18
IUPAC Name2-[(4-methylanilino)methyl]-4-piperazin-1-ylbenzonitrile
SMILESCc1ccc(NCc2cc(N3CCNCC3)ccc2C#N)cc1
InChIInChI=1S/C19H22N4/c1-15-2-5-18(6-3-15)22-14-17-12-19(7-4-16(17)13-20)23-10-8-21-9-11-23/h2-7,12,21-22H,8-11,14H2,1H3
InChIKeyWGJLJQSWGLDUHJ-UHFFFAOYSA-N
XLogP2.89
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

LY-165163
CID 121930
1-(1-Naphthyl)piperazine
CID 1342
N-(2-Cyanophenyl)piperazine
CID 2735875
1-(Naphthalen-2-yl)piperazine
CID 2760172
1-(1-Naphthyl)piperazine hydrochloride
CID 2737391
3-Fluoro-4-piperazin-1-yl-benzonitrile
CID 596113
1-(2,3-Xylyl)piperazine
CID 70541
1-(3,4-Xylyl)piperazine
CID 2723782
4-Anilino-1-benzylpiperidine-4-carbonitrile
CID 70412
Desmethylmianserin
CID 115194
4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine
CID 16760588
1-(5,6,7,8-Tetrahydronaphthalen-1-yl)piperazine
CID 98698

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylanilino)methyl]-4-piperazin-1-ylbenzonitrile?
The IUPAC name of 2-[(4-methylanilino)methyl]-4-piperazin-1-ylbenzonitrile (CID 135144417) is 2-[(4-methylanilino)methyl]-4-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 2-[(4-methylanilino)methyl]-4-piperazin-1-ylbenzonitrile?
The canonical SMILES for 2-[(4-methylanilino)methyl]-4-piperazin-1-ylbenzonitrile is Cc1ccc(NCc2cc(N3CCNCC3)ccc2C#N)cc1.
What is the InChIKey of 2-[(4-methylanilino)methyl]-4-piperazin-1-ylbenzonitrile?
The InChIKey is WGJLJQSWGLDUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4/c1-15-2-5-18(6-3-15)22-14-17-12-19(7-4-16(17)13-20)23-10-8-21-9-11-23/h2-7,12,21-22H,8-11,14H2,1H3.
What are the key properties of 2-[(4-methylanilino)methyl]-4-piperazin-1-ylbenzonitrile?
2-[(4-methylanilino)methyl]-4-piperazin-1-ylbenzonitrile has a molecular weight of 306.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylanilino)methyl]-4-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 135144417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).