2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile

C19H19N3 — CID 86866924

IUPAC2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
SMILESCC(C)N(Cc1ccc(C#N)cc1)Cc1ccccc1C#N
InChIInChI=1S/C19H19N3/c1-15(2)22(13-17-9-7-16(11-20)8-10-17)14-19-6-4-3-5-18(19)12-21/h3-10,15H,13-14H2,1-2H3
InChIKeyLGYRUJXIWWXAHT-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.84
Rot. Bonds5

About 2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile

2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile (PubChem CID 86866924) has the molecular formula C19H19N3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
PubChem CID86866924
Molecular FormulaC19H19N3
Molecular Weight289.38 g/mol
Exact Mass289.16
IUPAC Name2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
SMILESCC(C)N(Cc1ccc(C#N)cc1)Cc1ccccc1C#N
InChIInChI=1S/C19H19N3/c1-15(2)22(13-17-9-7-16(11-20)8-10-17)14-19-6-4-3-5-18(19)12-21/h3-10,15H,13-14H2,1-2H3
InChIKeyLGYRUJXIWWXAHT-UHFFFAOYSA-N
XLogP3.84
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile
CID 103760606
4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
CID 61451334
2-[(2-cyanophenyl)methyl-propan-2-ylamino]acetamide
CID 8559770
2-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
CID 43274527
3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460439
2-[[bis[(2-cyanophenyl)methyl]amino]methyl]benzonitrile
CID 123672442
2-[(4-cyanophenyl)methyl-propan-2-ylamino]-N-(2-nitrophenyl)acetamide
CID 86866949
2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
CID 77144410
3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
CID 103912415
(2S)-2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
CID 66568262
2-[[4-(2-cyanophenyl)phenyl]methyl-propan-2-ylamino]acetamide
CID 18150302
tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate
CID 86866922

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile?
The IUPAC name of 2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile (CID 86866924) is 2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile.
What is the SMILES notation for 2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile?
The canonical SMILES for 2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile is CC(C)N(Cc1ccc(C#N)cc1)Cc1ccccc1C#N.
What is the InChIKey of 2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile?
The InChIKey is LGYRUJXIWWXAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3/c1-15(2)22(13-17-9-7-16(11-20)8-10-17)14-19-6-4-3-5-18(19)12-21/h3-10,15H,13-14H2,1-2H3.
What are the key properties of 2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile?
2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile has a molecular weight of 289.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile is sourced from PubChem (CID 86866924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).