4-[(2-pyrrolidin-1-ylanilino)methyl]benzonitrile

C18H19N3 — CID 43231332

IUPAC4-[(2-pyrrolidin-1-ylanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccccc2N2CCCC2)cc1
InChIInChI=1S/C18H19N3/c19-13-15-7-9-16(10-8-15)14-20-17-5-1-2-6-18(17)21-11-3-4-12-21/h1-2,5-10,20H,3-4,11-12,14H2
InChIKeyZRKUQBKIRXVUCF-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.77
Rot. Bonds4

About 4-[(2-pyrrolidin-1-ylanilino)methyl]benzonitrile

4-[(2-pyrrolidin-1-ylanilino)methyl]benzonitrile (PubChem CID 43231332) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-[(2-pyrrolidin-1-ylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-pyrrolidin-1-ylanilino)methyl]benzonitrile
PubChem CID43231332
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name4-[(2-pyrrolidin-1-ylanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccccc2N2CCCC2)cc1
InChIInChI=1S/C18H19N3/c19-13-15-7-9-16(10-8-15)14-20-17-5-1-2-6-18(17)21-11-3-4-12-21/h1-2,5-10,20H,3-4,11-12,14H2
InChIKeyZRKUQBKIRXVUCF-UHFFFAOYSA-N
XLogP3.77
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-piperidin-1-ylanilino)methyl]thiophene-3-carbonitrile
CID 79610426
2-piperidin-1-yl-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408273
N-[(1-ethylpyrrol-3-yl)methyl]-2-piperidin-1-ylaniline
CID 66400281
4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile
CID 60942190
4-cyano-N-(2-piperidin-1-ylphenyl)benzenesulfonamide
CID 2814037
2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile
CID 43762376
2-[(2-pyrrolidin-1-ylanilino)methyl]phenol
CID 43684216
N-[(3-fluorophenyl)methyl]-2-piperidin-1-ylaniline
CID 29032842
N-[(1-ethylpyrazol-4-yl)methyl]-2-pyrrolidin-1-ylaniline
CID 103825717
N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylaniline
CID 28647376
4-(anilinomethyl)benzonitrile
CID 11148468
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158

Frequently Asked Questions

What is the IUPAC name of 4-[(2-pyrrolidin-1-ylanilino)methyl]benzonitrile?
The IUPAC name of 4-[(2-pyrrolidin-1-ylanilino)methyl]benzonitrile (CID 43231332) is 4-[(2-pyrrolidin-1-ylanilino)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-pyrrolidin-1-ylanilino)methyl]benzonitrile?
The canonical SMILES for 4-[(2-pyrrolidin-1-ylanilino)methyl]benzonitrile is N#Cc1ccc(CNc2ccccc2N2CCCC2)cc1.
What is the InChIKey of 4-[(2-pyrrolidin-1-ylanilino)methyl]benzonitrile?
The InChIKey is ZRKUQBKIRXVUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c19-13-15-7-9-16(10-8-15)14-20-17-5-1-2-6-18(17)21-11-3-4-12-21/h1-2,5-10,20H,3-4,11-12,14H2.
What are the key properties of 4-[(2-pyrrolidin-1-ylanilino)methyl]benzonitrile?
4-[(2-pyrrolidin-1-ylanilino)methyl]benzonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-pyrrolidin-1-ylanilino)methyl]benzonitrile is sourced from PubChem (CID 43231332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).