3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile

C18H21N3 — CID 43460439

IUPAC3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
SMILESCC(C)N(Cc1cccc(C#N)c1)Cc1ccccc1N
InChIInChI=1S/C18H21N3/c1-14(2)21(13-17-8-3-4-9-18(17)20)12-16-7-5-6-15(10-16)11-19/h3-10,14H,12-13,20H2,1-2H3
InChIKeyDCAFHDCHWFPJOI-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.55
Rot. Bonds5

About 3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile

3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile (PubChem CID 43460439) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
PubChem CID43460439
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
SMILESCC(C)N(Cc1cccc(C#N)c1)Cc1ccccc1N
InChIInChI=1S/C18H21N3/c1-14(2)21(13-17-8-3-4-9-18(17)20)12-16-7-5-6-15(10-16)11-19/h3-10,14H,12-13,20H2,1-2H3
InChIKeyDCAFHDCHWFPJOI-UHFFFAOYSA-N
XLogP3.55
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460263
2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460476
3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
CID 55010940
2-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43646264
3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
CID 43274509
3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile
CID 79715783
3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 86866924
2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 43384073
4-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylbutanenitrile
CID 65252977
4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 43458571
2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile
CID 82135626

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile (CID 43460439) is 3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile is CC(C)N(Cc1cccc(C#N)c1)Cc1ccccc1N.
What is the InChIKey of 3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile?
The InChIKey is DCAFHDCHWFPJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-14(2)21(13-17-8-3-4-9-18(17)20)12-16-7-5-6-15(10-16)11-19/h3-10,14H,12-13,20H2,1-2H3.
What are the key properties of 3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile?
3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile has a molecular weight of 279.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile is sourced from PubChem (CID 43460439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).