2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile

C16H16BrN3 — CID 114895090

IUPAC2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile
SMILESCCN(Cc1ccccc1N)c1ccc(Br)cc1C#N
InChIInChI=1S/C16H16BrN3/c1-2-20(11-12-5-3-4-6-15(12)19)16-8-7-14(17)9-13(16)10-18/h3-9H,2,11,19H2,1H3
InChIKeyGSXOVMXZKQMLEE-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.93
Rot. Bonds4

About 2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile

2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile (PubChem CID 114895090) has the molecular formula C16H16BrN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile
PubChem CID114895090
Molecular FormulaC16H16BrN3
Molecular Weight330.23 g/mol
Exact Mass329.05
IUPAC Name2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile
SMILESCCN(Cc1ccccc1N)c1ccc(Br)cc1C#N
InChIInChI=1S/C16H16BrN3/c1-2-20(11-12-5-3-4-6-15(12)19)16-8-7-14(17)9-13(16)10-18/h3-9H,2,11,19H2,1H3
InChIKeyGSXOVMXZKQMLEE-UHFFFAOYSA-N
XLogP3.93
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.93
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

2-[(2-aminophenyl)methyl-ethylamino]benzonitrile
CID 60877021
2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile
CID 62493361
2-(4-bromo-2-cyano-N-ethylanilino)acetamide
CID 103102407
4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile
CID 82788895
2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile
CID 102902840
2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
CID 114906877
2-[(2-aminophenyl)methyl-ethylamino]pyridine-4-carbonitrile
CID 60876115
2-aminobenzonitrile;2-amino-5-bromobenzonitrile
CID 159268277
5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 114890593
2-[(2-aminophenyl)methyl-propan-2-ylamino]benzonitrile
CID 60876648
5-bromo-2-(4-ethyl-N-methylanilino)benzonitrile
CID 114890619
N-[(2-aminophenyl)methyl]-4-bromo-N-ethylbenzamide
CID 43459287

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile?
The IUPAC name of 2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile (CID 114895090) is 2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile.
What is the SMILES notation for 2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile?
The canonical SMILES for 2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile is CCN(Cc1ccccc1N)c1ccc(Br)cc1C#N.
What is the InChIKey of 2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile?
The InChIKey is GSXOVMXZKQMLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3/c1-2-20(11-12-5-3-4-6-15(12)19)16-8-7-14(17)9-13(16)10-18/h3-9H,2,11,19H2,1H3.
What are the key properties of 2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile?
2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile has a molecular weight of 330.23 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile is sourced from PubChem (CID 114895090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).