3-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]benzonitrile

C15H21N3 — CID 79541717

IUPAC3-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]benzonitrile
SMILESCC(CC1CCCN1)NCc1cccc(C#N)c1
InChIInChI=1S/C15H21N3/c1-12(8-15-6-3-7-17-15)18-11-14-5-2-4-13(9-14)10-16/h2,4-5,9,12,15,17-18H,3,6-8,11H2,1H3
InChIKeyHZYYJRXJUCBTGC-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.18
Rot. Bonds5

About 3-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]benzonitrile

3-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]benzonitrile (PubChem CID 79541717) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]benzonitrile
PubChem CID79541717
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]benzonitrile
SMILESCC(CC1CCCN1)NCc1cccc(C#N)c1
InChIInChI=1S/C15H21N3/c1-12(8-15-6-3-7-17-15)18-11-14-5-2-4-13(9-14)10-16/h2,4-5,9,12,15,17-18H,3,6-8,11H2,1H3
InChIKeyHZYYJRXJUCBTGC-UHFFFAOYSA-N
XLogP2.18
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(1-piperidin-2-ylpropan-2-ylamino)methyl]phenyl]methanol
CID 107229716
3-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]benzamide
CID 79540029
N-[(3-ethoxyphenyl)methyl]-1-piperidin-2-ylpropan-2-amine
CID 79537589
1-(azepan-2-yl)-N-[(3,4-difluorophenyl)methyl]propan-2-amine
CID 79559972
N-[(4-methylphenyl)methyl]-1-piperidin-2-ylpropan-2-amine
CID 79548722
1-(3-cyanophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]methanesulfonamide
CID 104972420
3-[(propan-2-ylamino)methyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]benzamide
CID 121367800
3-[(hexan-2-ylamino)methyl]benzonitrile
CID 60918563
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile
CID 60942834
3-[(octan-2-ylamino)methyl]benzonitrile
CID 43230027
4-(1-pyrrolidin-2-ylpropan-2-ylamino)benzene-1,2-dicarbonitrile
CID 107788363

Frequently Asked Questions

What is the IUPAC name of 3-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 3-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]benzonitrile (CID 79541717) is 3-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]benzonitrile is CC(CC1CCCN1)NCc1cccc(C#N)c1.
What is the InChIKey of 3-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]benzonitrile?
The InChIKey is HZYYJRXJUCBTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-12(8-15-6-3-7-17-15)18-11-14-5-2-4-13(9-14)10-16/h2,4-5,9,12,15,17-18H,3,6-8,11H2,1H3.
What are the key properties of 3-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]benzonitrile?
3-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-pyrrolidin-2-ylpropan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 79541717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).