4-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylbutanenitrile

C16H25N3 — CID 65252977

IUPAC4-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylbutanenitrile
SMILESCC(C)N(CCC(C)(C)C#N)Cc1ccccc1N
InChIInChI=1S/C16H25N3/c1-13(2)19(10-9-16(3,4)12-17)11-14-7-5-6-8-15(14)18/h5-8,13H,9-11,18H2,1-4H3
InChIKeyRMDVNRLEKCBUFP-UHFFFAOYSA-N
MW259.40 g/mol
LogP3.42
Rot. Bonds6

About 4-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylbutanenitrile

4-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylbutanenitrile (PubChem CID 65252977) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 4-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylbutanenitrile
PubChem CID65252977
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name4-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylbutanenitrile
SMILESCC(C)N(CCC(C)(C)C#N)Cc1ccccc1N
InChIInChI=1S/C16H25N3/c1-13(2)19(10-9-16(3,4)12-17)11-14-7-5-6-8-15(14)18/h5-8,13H,9-11,18H2,1-4H3
InChIKeyRMDVNRLEKCBUFP-UHFFFAOYSA-N
XLogP3.42
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.42
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

5-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile
CID 65255928
2-[(2-aminophenyl)methyl-(3-cyano-3-methylbutyl)amino]acetamide
CID 65253080
6-[(2-aminophenyl)methyl-ethylamino]-2,2-dimethylhexanenitrile
CID 106712874
2-[[propan-2-yl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 54957910
5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile
CID 65255927
3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460439
2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460424
2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 43384073
2,2-dimethyl-6-[propan-2-yl(thiophen-2-ylmethyl)amino]hexanenitrile
CID 106709914
6-[2-(2-aminophenyl)ethoxy]-2,2-dimethylhexanenitrile
CID 106708323
2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline
CID 43460472
2-[(2-aminophenyl)methyl-propan-2-ylamino]benzonitrile
CID 60876648

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylbutanenitrile (CID 65252977) is 4-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylbutanenitrile is CC(C)N(CCC(C)(C)C#N)Cc1ccccc1N.
What is the InChIKey of 4-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylbutanenitrile?
The InChIKey is RMDVNRLEKCBUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-13(2)19(10-9-16(3,4)12-17)11-14-7-5-6-8-15(14)18/h5-8,13H,9-11,18H2,1-4H3.
What are the key properties of 4-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylbutanenitrile?
4-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylbutanenitrile has a molecular weight of 259.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65252977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).