6-[(2-aminophenyl)methyl-ethylamino]-2,2-dimethylhexanenitrile

C17H27N3 — CID 106712874

IUPAC6-[(2-aminophenyl)methyl-ethylamino]-2,2-dimethylhexanenitrile
SMILESCCN(CCCCC(C)(C)C#N)Cc1ccccc1N
InChIInChI=1S/C17H27N3/c1-4-20(12-8-7-11-17(2,3)14-18)13-15-9-5-6-10-16(15)19/h5-6,9-10H,4,7-8,11-13,19H2,1-3H3
InChIKeyJKPCJACPAOMTHX-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.81
Rot. Bonds8

About 6-[(2-aminophenyl)methyl-ethylamino]-2,2-dimethylhexanenitrile

6-[(2-aminophenyl)methyl-ethylamino]-2,2-dimethylhexanenitrile (PubChem CID 106712874) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 6-[(2-aminophenyl)methyl-ethylamino]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[(2-aminophenyl)methyl-ethylamino]-2,2-dimethylhexanenitrile
PubChem CID106712874
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name6-[(2-aminophenyl)methyl-ethylamino]-2,2-dimethylhexanenitrile
SMILESCCN(CCCCC(C)(C)C#N)Cc1ccccc1N
InChIInChI=1S/C17H27N3/c1-4-20(12-8-7-11-17(2,3)14-18)13-15-9-5-6-10-16(15)19/h5-6,9-10H,4,7-8,11-13,19H2,1-3H3
InChIKeyJKPCJACPAOMTHX-UHFFFAOYSA-N
XLogP3.81
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[ethyl(pentyl)amino]methyl]aniline
CID 43459376
2-[(2-aminophenyl)methyl-(3-cyano-3-methylbutyl)amino]acetamide
CID 65253080
5-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile
CID 65255928
5-[(2-aminophenyl)methyl-ethylamino]pentan-1-ol
CID 62229041
4-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylbutanenitrile
CID 65252977
2-[[ethyl(3-phenylpropyl)amino]methyl]aniline
CID 43459373
2-[[octyl(propyl)amino]methyl]aniline
CID 43459961
6-[2-(2-aminophenyl)ethoxy]-2,2-dimethylhexanenitrile
CID 106708323
2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile
CID 106709869
5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile
CID 107367959
6-[ethyl(2-methoxyethyl)amino]-2,2-dimethylhexanenitrile
CID 106709904
2-[[ethyl-[2-(3-methoxypropoxy)ethyl]amino]methyl]aniline
CID 103180360

Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminophenyl)methyl-ethylamino]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[(2-aminophenyl)methyl-ethylamino]-2,2-dimethylhexanenitrile (CID 106712874) is 6-[(2-aminophenyl)methyl-ethylamino]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[(2-aminophenyl)methyl-ethylamino]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[(2-aminophenyl)methyl-ethylamino]-2,2-dimethylhexanenitrile is CCN(CCCCC(C)(C)C#N)Cc1ccccc1N.
What is the InChIKey of 6-[(2-aminophenyl)methyl-ethylamino]-2,2-dimethylhexanenitrile?
The InChIKey is JKPCJACPAOMTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-4-20(12-8-7-11-17(2,3)14-18)13-15-9-5-6-10-16(15)19/h5-6,9-10H,4,7-8,11-13,19H2,1-3H3.
What are the key properties of 6-[(2-aminophenyl)methyl-ethylamino]-2,2-dimethylhexanenitrile?
6-[(2-aminophenyl)methyl-ethylamino]-2,2-dimethylhexanenitrile has a molecular weight of 273.42 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminophenyl)methyl-ethylamino]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).